(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid

C15H13N3O3S — CID 135781022

IUPAC(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2nc(S[C@@H](C)C(=O)O)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C15H13N3O3S/c1-8-3-5-10(6-4-8)12-11(7-16)13(19)18-15(17-12)22-9(2)14(20)21/h3-6,9H,1-2H3,(H,20,21)(H,17,18,19)/t9-/m0/s1
InChIKeyOCHFHDDANFLLGX-VIFPVBQESA-N
MW315.35 g/mol
LogP2.18
Rot. Bonds4

About (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid

(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid (PubChem CID 135781022) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
PubChem CID135781022
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2nc(S[C@@H](C)C(=O)O)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C15H13N3O3S/c1-8-3-5-10(6-4-8)12-11(7-16)13(19)18-15(17-12)22-9(2)14(20)21/h3-6,9H,1-2H3,(H,20,21)(H,17,18,19)/t9-/m0/s1
InChIKeyOCHFHDDANFLLGX-VIFPVBQESA-N
XLogP2.18
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Analyze (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid (CID 135781022) is (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid is Cc1ccc(-c2nc(S[C@@H](C)C(=O)O)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid?
The InChIKey is OCHFHDDANFLLGX-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-8-3-5-10(6-4-8)12-11(7-16)13(19)18-15(17-12)22-9(2)14(20)21/h3-6,9H,1-2H3,(H,20,21)(H,17,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid?
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid has a molecular weight of 315.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 135781022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).