methyl 2-{[(2-chloroethoxy)carbonyl]amino}-4-methylthiophene-3-carboxylate

• ChemBase ID: 82200
• Molecular Formular: C10H12ClNO4S
• Molecular Mass: 277.72458
• Monoisotopic Mass: 277.01755655
• SMILES: N(c1c(c(cs1)C)C(=O)OC)C(=O)OCCCl
• Canonical SMILES: Cc1csc(c1C(=O)OC)NC(=O)OCCCl
• InChI: InChI=1S/C10H12ClNO4S/c1-6-5-17-8(7(6)9(13)15-2)12-10(14)16-4-3-11/h5H,3-4H2,1-2H3,(H,12,14)
• InChIKey: YENBDWOTBYXPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2-chloroethoxy)carbonyl]amino}-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-{[(2-chloroethoxy)carbonyl]amino}-4-methylthiophene-3-carboxylate
• Synonyms: methyl 2-{[(2-chloroethoxy)carbonyl]amino}-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01566408
• PubChem SID: 162069319
• PubChem CID: 2778222

CALCULATED PROPERTIES

• Acid pKa: 11.08649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9580724
• LogD (pH = 7.4): 2.9579885
• Log P: 2.9580734
• Molar Refractivity: 65.2201 cm^3
• Polarizability: 24.649586 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true