2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid

C23H20N2O2S — CID 3120415

IUPAC2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)O
InChIInChI=1S/C23H20N2O2S/c1-15(2)21(23(26)27)28-22-19(14-24)18(16-9-5-3-6-10-16)13-20(25-22)17-11-7-4-8-12-17/h3-13,15,21H,1-2H3,(H,26,27)
InChIKeySFXNLOPHCQYBNS-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.49
Rot. Bonds6

About 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid

2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid (PubChem CID 3120415) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
PubChem CID3120415
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)O
InChIInChI=1S/C23H20N2O2S/c1-15(2)21(23(26)27)28-22-19(14-24)18(16-9-5-3-6-10-16)13-20(25-22)17-11-7-4-8-12-17/h3-13,15,21H,1-2H3,(H,26,27)
InChIKeySFXNLOPHCQYBNS-UHFFFAOYSA-N
XLogP5.49
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid (CID 3120415) is 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid is CC(C)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)O.
What is the InChIKey of 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
The InChIKey is SFXNLOPHCQYBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-15(2)21(23(26)27)28-22-19(14-24)18(16-9-5-3-6-10-16)13-20(25-22)17-11-7-4-8-12-17/h3-13,15,21H,1-2H3,(H,26,27).
What are the key properties of 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid has a molecular weight of 388.49 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 3120415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).