2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid

C24H15ClN2O2S2 — CID 3763493

IUPAC2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C24H15ClN2O2S2/c25-17-10-8-15(9-11-17)18-13-20(21-7-4-12-30-21)27-23(19(18)14-26)31-22(24(28)29)16-5-2-1-3-6-16/h1-13,22H,(H,28,29)
InChIKeyHGZWCKAFRVXVHA-UHFFFAOYSA-N
MW462.98 g/mol
LogP6.92
Rot. Bonds6

About 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid

2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid (PubChem CID 3763493) has the molecular formula C24H15ClN2O2S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
PubChem CID3763493
Molecular FormulaC24H15ClN2O2S2
Molecular Weight462.98 g/mol
Exact Mass462.03
IUPAC Name2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C24H15ClN2O2S2/c25-17-10-8-15(9-11-17)18-13-20(21-7-4-12-30-21)27-23(19(18)14-26)31-22(24(28)29)16-5-2-1-3-6-16/h1-13,22H,(H,28,29)
InChIKeyHGZWCKAFRVXVHA-UHFFFAOYSA-N
XLogP6.92
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid with MolForge

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Related Compounds

(3-Cyano-6-thiophen-2-yl-4-trifluoromethyl-pyridin-2-ylsulfanyl)-phenyl-acetic acid
CID 3154832
2-[3-Cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
CID 1086251
[4-(4-Chloro-phenyl)-3-cyano-6-phenyl-pyridin-2-ylsulfanyl]-acetic acid
CID 1117435
2-[(3-Cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)thio]-2-phenylacetic acid
CID 3848238
2-(4-(4-Chlorophenyl)-2-(phenylthiomethyl)thiazol-5-yl)acetic acid
CID 46229990
US10548313, Formula Ia-xxii
CID 117740653
{[3-Cyano-4,6-di(thiophen-2-yl)pyridin-2-yl]sulfanyl}(phenyl)acetic acid
CID 3833765
{[3-Cyano-4-phenyl-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}(phenyl)acetic acid
CID 5129587
(3-Cyano-4-thiophen-2-yl-5,6,7,8-tetrahydro-quinolin-2-ylsulfanyl)-phenyl-acetic acid
CID 16682212
2-(4-(4-Chlorophenyl)-2-((6-chloropyridin-2-yl)(phenyl)methyl)thiazol-5-yl)acetic acid
CID 46230225
2-[4-(4-Chlorophenyl)-3-cyano-6-thiophen-2-ylpyridin-2-yl]sulfanylacetic acid
CID 2003392
2-[4-(4-Chlorophenyl)-2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-b]pyridin-3-yl]pentanoic acid
CID 66597324

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid (CID 3763493) is 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid is N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The InChIKey is HGZWCKAFRVXVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O2S2/c25-17-10-8-15(9-11-17)18-13-20(21-7-4-12-30-21)27-23(19(18)14-26)31-22(24(28)29)16-5-2-1-3-6-16/h1-13,22H,(H,28,29).
What are the key properties of 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid has a molecular weight of 462.98 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 3763493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).