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

• ChemBase ID: 72363
• Molecular Formular: C20H22ClNO3S
• Molecular Mass: 391.91158
• Monoisotopic Mass: 391.10089225
• SMILES: c1(c(c2c(s1)CC(CC2)c1ccccc1)C(=O)OCC)NC(=O)C(Cl)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCC(C2)c1ccccc1
• InChI: InChI=1S/C20H22ClNO3S/c1-3-25-20(24)17-15-10-9-14(13-7-5-4-6-8-13)11-16(15)26-19(17)22-18(23)12(2)21/h4-8,12,14H,3,9-11H2,1-2H3,(H,22,23)
• InChIKey: SVCCYEFMYXEENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104130
• PubChem CID: 71299984

CALCULATED PROPERTIES

• Acid pKa: 9.977232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.27929
• LogD (pH = 7.4): 6.278213
• Log P: 6.2793036
• Molar Refractivity: 105.2716 cm^3
• Polarizability: 39.84047 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT