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

• ChemBase ID: 233639
• Molecular Formular: C13H16ClNO3S
• Molecular Mass: 301.78904
• Monoisotopic Mass: 301.05394206
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OC)NC(=O)C(Cl)C
• Canonical SMILES: COC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCCC2
• InChI: InChI=1S/C13H16ClNO3S/c1-7(14)11(16)15-12-10(13(17)18-2)8-5-3-4-6-9(8)19-12/h7H,3-6H2,1-2H3,(H,15,16)
• InChIKey: UXOYXLFFOHUVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04626525
• PubChem SID: 164289549
• PubChem CID: 3742184

CALCULATED PROPERTIES

• Acid pKa: 9.984148
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5016594
• LogD (pH = 7.4): 4.500599
• Log P: 4.5016727
• Molar Refractivity: 75.8794 cm^3
• Polarizability: 28.571955 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.047

Product Information

• Purity: 95%