methyl 3-{[(2-chloroethoxy)carbonyl]amino}thiophene-2-carboxylate

• ChemBase ID: 82162
• Molecular Formular: C9H10ClNO4S
• Molecular Mass: 263.698
• Monoisotopic Mass: 263.00190649
• SMILES: N(c1c(C(=O)OC)scc1)C(=O)OCCCl
• Canonical SMILES: COC(=O)c1sccc1NC(=O)OCCCl
• InChI: InChI=1S/C9H10ClNO4S/c1-14-8(12)7-6(2-5-16-7)11-9(13)15-4-3-10/h2,5H,3-4H2,1H3,(H,11,13)
• InChIKey: PIXYZJOSPTUMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(2-chloroethoxy)carbonyl]amino}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-{[(2-chloroethoxy)carbonyl]amino}thiophene-2-carboxylate
• Synonyms: methyl 3-{[(2-chloroethoxy)carbonyl]amino}thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD01313764
• PubChem SID: 162069281
• PubChem CID: 2778177

CALCULATED PROPERTIES

• Acid pKa: 11.856413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4110954
• LogD (pH = 7.4): 2.411081
• Log P: 2.4110956
• Molar Refractivity: 60.8031 cm^3
• Polarizability: 22.912739 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true