2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid

C20H13ClN2O2S — CID 1117435

IUPAC2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)O
InChIInChI=1S/C20H13ClN2O2S/c21-15-8-6-13(7-9-15)16-10-18(14-4-2-1-3-5-14)23-20(17(16)11-22)26-12-19(24)25/h1-10H,12H2,(H,24,25)
InChIKeyHLGHNIDFCLZGPX-UHFFFAOYSA-N
MW380.86 g/mol
LogP5.12
Rot. Bonds5

About 2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid

2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 1117435) has the molecular formula C20H13ClN2O2S and a molecular weight of 380.86 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid
PubChem CID1117435
Molecular FormulaC20H13ClN2O2S
Molecular Weight380.86 g/mol
Exact Mass380.04
IUPAC Name2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)O
InChIInChI=1S/C20H13ClN2O2S/c21-15-8-6-13(7-9-15)16-10-18(14-4-2-1-3-5-14)23-20(17(16)11-22)26-12-19(24)25/h1-10H,12H2,(H,24,25)
InChIKeyHLGHNIDFCLZGPX-UHFFFAOYSA-N
XLogP5.12
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.86
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid (CID 1117435) is 2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid is N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)O.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is HLGHNIDFCLZGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O2S/c21-15-8-6-13(7-9-15)16-10-18(14-4-2-1-3-5-14)23-20(17(16)11-22)26-12-19(24)25/h1-10H,12H2,(H,24,25).
What are the key properties of 2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid?
2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 380.86 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 1117435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).