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

C18H12N2O2S2 — CID 1266293

IUPAC2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetic acid
SMILESN#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)O
InChIInChI=1S/C18H12N2O2S2/c19-10-14-13(12-5-2-1-3-6-12)9-15(16-7-4-8-23-16)20-18(14)24-11-17(21)22/h1-9H,11H2,(H,21,22)
InChIKeyWKFMVHDIGGPGSE-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.53
Rot. Bonds5

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

2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetic acid (PubChem CID 1266293) has the molecular formula C18H12N2O2S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetic acid
PubChem CID1266293
Molecular FormulaC18H12N2O2S2
Molecular Weight352.44 g/mol
Exact Mass352.03
IUPAC Name2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetic acid
SMILESN#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)O
InChIInChI=1S/C18H12N2O2S2/c19-10-14-13(12-5-2-1-3-6-12)9-15(16-7-4-8-23-16)20-18(14)24-11-17(21)22/h1-9H,11H2,(H,21,22)
InChIKeyWKFMVHDIGGPGSE-UHFFFAOYSA-N
XLogP4.53
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetic acid (CID 1266293) is 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetic acid is N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)O.
What is the InChIKey of 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetic acid?
The InChIKey is WKFMVHDIGGPGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2S2/c19-10-14-13(12-5-2-1-3-6-12)9-15(16-7-4-8-23-16)20-18(14)24-11-17(21)22/h1-9H,11H2,(H,21,22).
What are the key properties of 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetic acid?
2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]acetic acid has a molecular weight of 352.44 g/mol, XLogP of 4.53, 5 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]acetic acid is sourced from PubChem (CID 1266293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).