2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid

C16H14N2O2S — CID 62890301

IUPAC2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid
SMILESN#Cc1ncccc1CSC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H14N2O2S/c17-10-14-13(7-4-8-18-14)11-21-15(16(19)20)9-12-5-2-1-3-6-12/h1-8,15H,9,11H2,(H,19,20)
InChIKeyVFEGHBDVVMMSPH-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.88
Rot. Bonds6

About 2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid

2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid (PubChem CID 62890301) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid
PubChem CID62890301
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid
SMILESN#Cc1ncccc1CSC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H14N2O2S/c17-10-14-13(7-4-8-18-14)11-21-15(16(19)20)9-12-5-2-1-3-6-12/h1-8,15H,9,11H2,(H,19,20)
InChIKeyVFEGHBDVVMMSPH-UHFFFAOYSA-N
XLogP2.88
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid
CID 62472338
(2R)-2-amino-3-(2-cyano-3-pyridinyl)propanoic acid
CID 127019845
3-(2-hydroxyethylsulfanylmethyl)pyridine-2-carbonitrile
CID 62893759
2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 65318446
(2R)-2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 83193919
(2S)-2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 83191619
2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 62893418
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 79772471
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 54918860
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 62253887
2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65444084

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid (CID 62890301) is 2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid is N#Cc1ncccc1CSC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid?
The InChIKey is VFEGHBDVVMMSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c17-10-14-13(7-4-8-18-14)11-21-15(16(19)20)9-12-5-2-1-3-6-12/h1-8,15H,9,11H2,(H,19,20).
What are the key properties of 2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid?
2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid has a molecular weight of 298.37 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 62890301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).