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

• ChemBase ID: 252743
• Molecular Formular: C12H15ClN2O2S
• Molecular Mass: 286.7777
• Monoisotopic Mass: 286.05427641
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)N)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1sc2c(c1C(=O)N)CCCC2
• InChI: InChI=1S/C12H15ClN2O2S/c13-6-5-9(16)15-12-10(11(14)17)7-3-1-2-4-8(7)18-12/h1-6H2,(H2,14,17)(H,15,16)
• InChIKey: YDSIFVWHBFYNFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01124457
• PubChem SID: 164308653
• PubChem CID: 1666398

CALCULATED PROPERTIES

• Acid pKa: 10.442562
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0170798
• LogD (pH = 7.4): 3.0167108
• Log P: 3.0170846
• Molar Refractivity: 73.138 cm^3
• Polarizability: 26.977152 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.277

Product Information

• Purity: 95%