4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]butanoic acid

• ChemBase ID: 14181
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: c12c(c(sc1CCCC2)NC(=O)CCCC(=O)O)C#N
• Canonical SMILES: N#Cc1c(NC(=O)CCCC(=O)O)sc2c1CCCC2
• InChI: InChI=1S/C14H16N2O3S/c15-8-10-9-4-1-2-5-11(9)20-14(10)16-12(17)6-3-7-13(18)19/h1-7H2,(H,16,17)(H,18,19)
• InChIKey: DNSUIRTWONTYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]butanoic acid
• Synonyms: 5-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD00719925
• PubChem SID: 160977488
• PubChem CID: 804925

CALCULATED PROPERTIES

• Acid pKa: 3.8594694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2228283
• LogD (pH = 7.4): -0.36676565
• Log P: 2.8676152
• Molar Refractivity: 75.8229 cm^3
• Polarizability: 28.314386 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false