2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid

C22H14N2O2S3 — CID 3833765

IUPAC2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
SMILESN#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C22H14N2O2S3/c23-13-16-15(18-8-4-10-27-18)12-17(19-9-5-11-28-19)24-21(16)29-20(22(25)26)14-6-2-1-3-7-14/h1-12,20H,(H,25,26)
InChIKeyOTRPBEBNDWHHIR-UHFFFAOYSA-N
MW434.57 g/mol
LogP6.33
Rot. Bonds6

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

2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid (PubChem CID 3833765) has the molecular formula C22H14N2O2S3 and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
PubChem CID3833765
Molecular FormulaC22H14N2O2S3
Molecular Weight434.57 g/mol
Exact Mass434.02
IUPAC Name2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
SMILESN#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C22H14N2O2S3/c23-13-16-15(18-8-4-10-27-18)12-17(19-9-5-11-28-19)24-21(16)29-20(22(25)26)14-6-2-1-3-7-14/h1-12,20H,(H,25,26)
InChIKeyOTRPBEBNDWHHIR-UHFFFAOYSA-N
XLogP6.33
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3-cyano-4,6-dithiophen-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
4-({[3-Cyano-6-(2-thienyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}methyl)benzoic acid
CID 1215407
2-[3-Cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
CID 1086251
2-[2-Phenyl-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid
CID 723168
{[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-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)thio]-2-phenylacetic acid
CID 3848238
[(3-Cyano-4-phenyl-6-thien-2-ylpyridin-2-yl)thio]acetic acid
CID 1266293
{[3-Cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}acetic acid
CID 1405185
US10548313, Formula Ia-xxii
CID 117740653
{[4-(4-Chlorophenyl)-3-cyano-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}(phenyl)acetic acid
CID 3763493
{[3-Cyano-4-phenyl-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}(phenyl)acetic acid
CID 5129587
(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-phenyl-acetic acid methyl ester
CID 2961957

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid (CID 3833765) is 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid is N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
The InChIKey is OTRPBEBNDWHHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2S3/c23-13-16-15(18-8-4-10-27-18)12-17(19-9-5-11-28-19)24-21(16)29-20(22(25)26)14-6-2-1-3-7-14/h1-12,20H,(H,25,26).
What are the key properties of 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid has a molecular weight of 434.57 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 3833765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).