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

C24H16N2O2S2 — CID 5129587

IUPAC2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
SMILESN#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C24H16N2O2S2/c25-15-19-18(16-8-3-1-4-9-16)14-20(21-12-7-13-29-21)26-23(19)30-22(24(27)28)17-10-5-2-6-11-17/h1-14,22H,(H,27,28)
InChIKeyOLBXYKKAKRFEBJ-UHFFFAOYSA-N
MW428.54 g/mol
LogP6.27
Rot. Bonds6

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

2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid (PubChem CID 5129587) has the molecular formula C24H16N2O2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
PubChem CID5129587
Molecular FormulaC24H16N2O2S2
Molecular Weight428.54 g/mol
Exact Mass428.07
IUPAC Name2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
SMILESN#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C24H16N2O2S2/c25-15-19-18(16-8-3-1-4-9-16)14-20(21-12-7-13-29-21)26-23(19)30-22(24(27)28)17-10-5-2-6-11-17/h1-14,22H,(H,27,28)
InChIKeyOLBXYKKAKRFEBJ-UHFFFAOYSA-N
XLogP6.27
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(3-Cyano-6-thiophen-2-yl-4-trifluoromethyl-pyridin-2-ylsulfanyl)-phenyl-acetic acid
CID 3154832
4-({[3-Cyano-6-(2-thienyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}methyl)benzoic acid
CID 1215407
2-[(3-Cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methylbutanoic acid
CID 3120415
{[3-Cyano-6-methyl-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]sulfanyl}(phenyl)acetic acid
CID 3497976
2-(3-Cyano-4,6-diphenyl-2-pyridylthio)acetic acid
CID 753550
3-(3-Cyano-4,6-diphenyl-pyridin-2-ylsulfanyl)-propionic acid
CID 1132561
2-[(3-Cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)thio]-2-phenylacetic acid
CID 3848238
2-[3-Cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
CID 1086251
[(3-Cyano-4-phenyl-6-thien-2-ylpyridin-2-yl)thio]acetic acid
CID 1266293
2-(2-(Bis(4-fluorophenyl)methyl)-4-(2,6-difluoropyridin-4-yl)thiazol-5-yl)acetic acid
CID 46229847
3-[(4-Cyanophenyl)methylthio]-1-(2-thienyl)-5,6,7,8-tetrahydroisoquinoline-4-c arboxylic acid
CID 1261564
{[3-Cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}acetic acid
CID 1405185

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid (CID 5129587) is 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid is N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
The InChIKey is OLBXYKKAKRFEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O2S2/c25-15-19-18(16-8-3-1-4-9-16)14-20(21-12-7-13-29-21)26-23(19)30-22(24(27)28)17-10-5-2-6-11-17/h1-14,22H,(H,27,28).
What are the key properties of 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid has a molecular weight of 428.54 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 5129587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).