12-keto-14-(3,4,5-trimethoxyphenyl)-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 12-keto-14-(3,4,5-trimethoxyphenyl)-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is 12-keto-14-(3,4,5-trimethoxyphenyl)-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile?

The molecule 12-keto-14-(3,4,5-trimethoxyphenyl)-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile presents a molecular formula of C22H15N5O4S and its IUPAC name is 12-oxidanylidene-14-(3,4,5-trimethoxyphenyl)-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile.

3D structure

Cartesian coordinates

Geometry of 12-keto-14-(3,4,5-trimethoxyphenyl)-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

12-keto-14-(3,4,5-trimethoxyphenyl)-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile SMBSNKPFCWMNJM-UHFFFAOYSA-N chemical compound 2D structure molecule svg
12-keto-14-(3,4,5-trimethoxyphenyl)-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile

 

Molecule descriptors

 
IUPAC name12-keto-14-(3,4,5-trimethoxyphenyl)-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile
InChI codeInChI=1S/C22H15N5O4S/c1-29-15-8-11(9-16(30-2)18(15)31-3)17-12(10-23)21(28)27-19-20(32-22(27)26-17)25-14-7-5-4-6-13(14)24-19/h4-9H,1-3H3
InChI KeySMBSNKPFCWMNJM-UHFFFAOYSA-N
SMILESCOC1=CC(=CC(=C1OC)OC)C2=C(C(=O)N3C4=NC5=CC=CC=C5N=C4SC3=N2)C#N

Physico-Chemical properties

IUPAC name12-oxidanylidene-14-(3,4,5-trimethoxyphenyl)-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile
Molecular formulaC22H15N5O4S
Molecular weight445.5
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
LogP3
Topological polar surface area135

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.