Ticlopidine

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Ticlopidine are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Ticlopidine?

The molecule Ticlopidine presents a molecular formula of C14H14ClNS and its IUPAC name is 5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Ticlopidine is a medication used to prevent strokes and heart attacks. It works by preventing blood clots from forming. Ticlopidine is used to prevent strokes and heart attacks in people who have had a previous heart attack or stroke, or who have certain risk factors for heart disease (such as diabetes, high blood pressure, high cholesterol, or smoking). Ticlopidine is also used to treat people with a certain type of blood disorder (thrombotic thrombocytopenic purpura-TTP)..

3D structure

Cartesian coordinates

Geometry of Ticlopidine in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Ticlopidine PHWBOXQYWZNQIN-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Ticlopidine

 

Molecule descriptors

 
IUPAC name5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
InChI codeInChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
InChI KeyPHWBOXQYWZNQIN-UHFFFAOYSA-N
SMILESClc1ccccc1CN1CCc2sccc2C1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 142T853
  • 5-((2-Chlorophenyl)methyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridine
  • 5-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
  • 5-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine #
  • 5-(2-chlorobenzyl)-4,5,6,7tetrahydrothieno[3,2-c]pyridine
  • 5-(O-Chlorobenzyl)-4,5,6,7-tetrahydrothieno-[3,2-c]pyridine
  • 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
  • 5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine
  • 5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
  • 55142-85-3
  • A918120
  • AC-15204
  • BBL028843
  • BCP25528
  • BDBM85509
  • BIDD:PXR0169
  • BPBio1_000191
  • BRN 1216802
  • BSPBio_000173
  • C07140
  • CAS_55142-85-3
  • CS-0018717
  • D08594
  • DB00208
  • DS-6623
  • DSSTox_CID_3669
  • DSSTox_GSID_23669
  • DSSTox_RID_77136
  • FT-0619727
  • FT-0675227
  • GTPL7307
  • HMS2089I18
  • HMS2962E14
  • HY-100386
  • L001108
  • MFCD00661081
  • MLS001201825
  • MLS006011439
  • NCGC00016872-01
  • NCGC00016872-02
  • NCGC00016872-03
  • NCGC00016872-04
  • NCGC00016872-05
  • NCGC00016872-06
  • NCGC00016872-07
  • NCGC00016872-09
  • NCGC00016872-10
  • NCGC00016872-12
  • NCGC00024361-04
  • NSC_5472
  • OM90ZUW7M1
  • PCR 5332
  • PCR 5332; Ticlid; Ticlop;Tiklyd
  • Prestwick0_000047
  • Prestwick1_000047
  • Prestwick2_000047
  • Prestwick3_000047
  • Q420571
  • S0721
  • SBI-0206813.P001
  • SMR000641861
  • STK589340
  • Thieno(3,2-c)pyridine, 4,5,6,7-tetrahydro-5-((2-chlorophenyl)methyl)-
  • Thieno(3,2-c)pyridine, 5-((2-chlorophenyl)methyl)-4,5,6,7-tetrahydro-
  • Thieno[3,2-c]pyridine, 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-
  • Ticlid
  • Ticlopidin-Puren
  • Ticlopidina
  • Ticlopidine
  • Ticlopidine (INN)
  • Ticlopidinum
  • UNM-0000345023
  • Z231745614
  • ticlopidine

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC19594599
  • CAS-55142-85-3
  • CAS-53885-35-1
  • UNII-OM90ZUW7M1
  • AKOS005511613
  • BRD-K00603606-003-03-4
  • BRD-K00603606-003-13-3
  • DTXSID5023669
  • CHEMBL833
  • CHEBI:9588
  • Tox21_110658
  • Tox21_110658_1
  • EINECS 259-498-5
  • SPBio_002094
  • SCHEMBL4204

Physico-Chemical properties

IUPAC name5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
Molecular formulaC14H14ClNS
Molecular weight263.786
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity78.06
LogP3.9
Topological polar surface area31.5

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.