2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid

C16H13N3O3S — CID 3407389

IUPAC2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1cc(=O)n2c([nH]c3ccccc32)c1C#N)C(=O)O
InChIInChI=1S/C16H13N3O3S/c1-9(16(21)22)23-8-10-6-14(20)19-13-5-3-2-4-12(13)18-15(19)11(10)7-17/h2-6,9,18H,8H2,1H3,(H,21,22)
InChIKeyGULQCZYYKHCNEZ-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.36
Rot. Bonds4

About 2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid

2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid (PubChem CID 3407389) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid
PubChem CID3407389
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1cc(=O)n2c([nH]c3ccccc32)c1C#N)C(=O)O
InChIInChI=1S/C16H13N3O3S/c1-9(16(21)22)23-8-10-6-14(20)19-13-5-3-2-4-12(13)18-15(19)11(10)7-17/h2-6,9,18H,8H2,1H3,(H,21,22)
InChIKeyGULQCZYYKHCNEZ-UHFFFAOYSA-N
XLogP2.36
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]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 2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid (CID 3407389) is 2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid is CC(SCc1cc(=O)n2c([nH]c3ccccc32)c1C#N)C(=O)O.
What is the InChIKey of 2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid?
The InChIKey is GULQCZYYKHCNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-9(16(21)22)23-8-10-6-14(20)19-13-5-3-2-4-12(13)18-15(19)11(10)7-17/h2-6,9,18H,8H2,1H3,(H,21,22).
What are the key properties of 2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid?
2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid has a molecular weight of 327.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 3407389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).