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

C17H14N2O2S — CID 765100

IUPAC2-[(3-cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)sulfanyl]acetic acid
SMILESN#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCC(=O)O
InChIInChI=1S/C17H14N2O2S/c18-9-14-13(11-4-2-1-3-5-11)8-15(12-6-7-12)19-17(14)22-10-16(20)21/h1-5,8,12H,6-7,10H2,(H,20,21)
InChIKeyVLGQZPVTWBABQN-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.67
Rot. Bonds5

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

2-[(3-cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)sulfanyl]acetic acid (PubChem CID 765100) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(3-cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)sulfanyl]acetic acid
PubChem CID765100
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name2-[(3-cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)sulfanyl]acetic acid
SMILESN#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCC(=O)O
InChIInChI=1S/C17H14N2O2S/c18-9-14-13(11-4-2-1-3-5-11)8-15(12-6-7-12)19-17(14)22-10-16(20)21/h1-5,8,12H,6-7,10H2,(H,20,21)
InChIKeyVLGQZPVTWBABQN-UHFFFAOYSA-N
XLogP3.67
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[3-Cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
CID 670417
4-Methyl-2-(methylsulfanyl)-6-phenylpyridine-3-carbonitrile
CID 710280
(4-Cyano-1-ethyl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetic acid
CID 3145114
2-[(2-Cyclopropyl-2-oxoethyl)thio]-4,6-dimethyl-3-pyridinecarbonitrile
CID 683642
2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
CID 4237829
4,6-Diphenyl-2-prop-2-ynylsulfanylpyridine-3-carbonitrile
CID 1725159
N-benzyl-2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-ethylacetamide
CID 5223232
2-(Benzylsulfanyl)-4,6-dimethylnicotinonitrile
CID 698489
2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
CID 946998
[4-(4-Chloro-phenyl)-3-cyano-6-phenyl-pyridin-2-ylsulfanyl]-acetic acid
CID 1117435
Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3-cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)sulfanyl]acetic acid (CID 765100) is 2-[(3-cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3-cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)sulfanyl]acetic acid is N#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCC(=O)O.
What is the InChIKey of 2-[(3-cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)sulfanyl]acetic acid?
The InChIKey is VLGQZPVTWBABQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c18-9-14-13(11-4-2-1-3-5-11)8-15(12-6-7-12)19-17(14)22-10-16(20)21/h1-5,8,12H,6-7,10H2,(H,20,21).
What are the key properties of 2-[(3-cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)sulfanyl]acetic acid?
2-[(3-cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)sulfanyl]acetic acid has a molecular weight of 310.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)sulfanyl]acetic acid is sourced from PubChem (CID 765100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).