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

• ChemBase ID: 11284
• Molecular Formular: C13H16N2O4S
• Molecular Mass: 296.34214
• Monoisotopic Mass: 296.083078
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)N)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1sc2c(c1C(=O)N)CCCC2
• InChI: InChI=1S/C13H16N2O4S/c14-12(19)11-7-3-1-2-4-8(7)20-13(11)15-9(16)5-6-10(17)18/h1-6H2,(H2,14,19)(H,15,16)(H,17,18)
• InChIKey: NANHAPIFVWUPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]propanoic acid
• Synonyms: N-(3-Carbamoyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-succinamic acid

Database IDs

• MDL Number: MFCD01172411
• PubChem SID: 160974591
• PubChem CID: 726167

CALCULATED PROPERTIES

• Acid pKa: 4.2300563
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.77730244
• LogD (pH = 7.4): -0.9455438
• Log P: 2.0675907
• Molar Refractivity: 74.5787 cm^3
• Polarizability: 27.558186 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false