methyl 2-(2-chloroacetamido)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate

• ChemBase ID: 26880
• Molecular Formular: C14H18ClNO3S
• Molecular Mass: 315.81562
• Monoisotopic Mass: 315.06959212
• SMILES: c1(c(c2c(s1)CCCCCC2)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)OC)CCCCCC2
• InChI: InChI=1S/C14H18ClNO3S/c1-19-14(18)12-9-6-4-2-3-5-7-10(9)20-13(12)16-11(17)8-15/h2-8H2,1H3,(H,16,17)
• InChIKey: FSHHPVBXDIYBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• Synonyms: Methyl 2-[(chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02854112
• PubChem SID: 160990187
• PubChem CID: 4172647

CALCULATED PROPERTIES

• Acid pKa: 10.032585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.822034
• LogD (pH = 7.4): 4.8210855
• Log P: 4.822046
• Molar Refractivity: 80.5875 cm^3
• Polarizability: 30.394836 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false