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

• ChemBase ID: 72408
• Molecular Formular: C21H24BrNO3S
• Molecular Mass: 450.38916
• Monoisotopic Mass: 449.06602663
• SMILES: c1(c(c2c(s1)CC(CC2)c1ccccc1)C(=O)OCC)NC(=O)C(Br)CC
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(CC)Br)sc2c1CCC(C2)c1ccccc1
• InChI: InChI=1S/C21H24BrNO3S/c1-3-16(22)19(24)23-20-18(21(25)26-4-2)15-11-10-14(12-17(15)27-20)13-8-6-5-7-9-13/h5-9,14,16H,3-4,10-12H2,1-2H3,(H,23,24)
• InChIKey: XUFBZUQBAGXDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104326
• PubChem CID: 71300044

CALCULATED PROPERTIES

• Acid pKa: 10.043999
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.9873095
• LogD (pH = 7.4): 6.986386
• Log P: 6.9873214
• Molar Refractivity: 112.7791 cm^3
• Polarizability: 42.5326 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT