2-(2-chloropropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 72372
• Molecular Formular: C12H15ClN2O2S
• Molecular Mass: 286.7777
• Monoisotopic Mass: 286.05427641
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)N)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1sc2c(c1C(=O)N)CCCC2
• InChI: InChI=1S/C12H15ClN2O2S/c1-6(13)11(17)15-12-9(10(14)16)7-4-2-3-5-8(7)18-12/h6H,2-5H2,1H3,(H2,14,16)(H,15,17)
• InChIKey: KDFRZPXMVUTVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloropropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-(2-chloropropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-[(2-Chloropropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• PubChem SID: 162104134
• PubChem CID: 71299986

CALCULATED PROPERTIES

• Acid pKa: 10.138538
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3488264
• LogD (pH = 7.4): 3.3480835
• Log P: 3.3488362
• Molar Refractivity: 72.9325 cm^3
• Polarizability: 26.98056 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT