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

• ChemBase ID: 72365
• Molecular Formular: C19H20ClNO3S
• Molecular Mass: 377.885
• Monoisotopic Mass: 377.08524219
• SMILES: c1(c(c2c(s1)CC(CC2)c1ccccc1)C(=O)OC)NC(=O)C(Cl)C
• Canonical SMILES: COC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCC(C2)c1ccccc1
• InChI: InChI=1S/C19H20ClNO3S/c1-11(20)17(22)21-18-16(19(23)24-2)14-9-8-13(10-15(14)25-18)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,21,22)
• InChIKey: PRPCBZJISDZTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104164
• PubChem CID: 71299995

CALCULATED PROPERTIES

• Acid pKa: 9.977872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.922482
• LogD (pH = 7.4): 5.9214067
• Log P: 5.922496
• Molar Refractivity: 100.523 cm^3
• Polarizability: 38.00722 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT