ethyl 2-(2-bromobutanamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

• ChemBase ID: 72404
• Molecular Formular: C16H22BrNO3S
• Molecular Mass: 388.31978
• Monoisotopic Mass: 387.05037657
• SMILES: c1(c(c2c(s1)CCCCC2)C(=O)OCC)NC(=O)C(Br)CC
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(CC)Br)sc2c1CCCCC2
• InChI: InChI=1S/C16H22BrNO3S/c1-3-11(17)14(19)18-15-13(16(20)21-4-2)10-8-6-5-7-9-12(10)22-15/h11H,3-9H2,1-2H3,(H,18,19)
• InChIKey: LLRMFLUVFFWNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-bromobutanamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-bromobutanamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• Synonyms: Ethyl 2-[(2-bromobutanoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Database IDs

• PubChem SID: 162104176
• PubChem CID: 71299996

CALCULATED PROPERTIES

• Acid pKa: 10.050436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.0110555
• LogD (pH = 7.4): 6.010145
• Log P: 6.011067
• Molar Refractivity: 92.7365 cm^3
• Polarizability: 34.96104 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT