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

C19H11F3N2O2S2 — CID 1086251

IUPAC(2S)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C19H11F3N2O2S2/c20-19(21,22)13-9-14(15-7-4-8-27-15)24-17(12(13)10-23)28-16(18(25)26)11-5-2-1-3-6-11/h1-9,16H,(H,25,26)/t16-/m0/s1
InChIKeyABUKUMWSIDVZJQ-INIZCTEOSA-N
MW420.44 g/mol
LogP5.62
Rot. Bonds5

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

(2S)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid (PubChem CID 1086251) has the molecular formula C19H11F3N2O2S2 and a molecular weight of 420.44 g/mol. Its IUPAC name is (2S)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
PubChem CID1086251
Molecular FormulaC19H11F3N2O2S2
Molecular Weight420.44 g/mol
Exact Mass420.02
IUPAC Name(2S)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C19H11F3N2O2S2/c20-19(21,22)13-9-14(15-7-4-8-27-15)24-17(12(13)10-23)28-16(18(25)26)11-5-2-1-3-6-11/h1-9,16H,(H,25,26)/t16-/m0/s1
InChIKeyABUKUMWSIDVZJQ-INIZCTEOSA-N
XLogP5.62
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.44
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-{[3-Cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
CID 670417
(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
Ethyl 4-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanylbutanoate
CID 1998920
{[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
2-(2-(Bis(4-fluorophenyl)methyl)-4-(2,6-difluoropyridin-4-yl)thiazol-5-yl)acetic acid
CID 46229847
2-[(2-Oxo-2-phenylethyl)thio]-6-(2-thienyl)-4-(trifluoromethyl)-3-pyridinecarbonitrile
CID 1240389
{[3-Cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}acetic acid
CID 1405185
US10548313, Formula Ia-xxii
CID 117740653
US11261186, Example 192
CID 121447196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid (CID 1086251) is (2S)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The InChIKey is ABUKUMWSIDVZJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H11F3N2O2S2/c20-19(21,22)13-9-14(15-7-4-8-27-15)24-17(12(13)10-23)28-16(18(25)26)11-5-2-1-3-6-11/h1-9,16H,(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
(2S)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid has a molecular weight of 420.44 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 1086251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).