methyl 2-(2-chloroacetamido)-5-methylthiophene-3-carboxylate

• ChemBase ID: 26887
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: c1(c(cc(s1)C)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(cc1C(=O)OC)C
• InChI: InChI=1S/C9H10ClNO3S/c1-5-3-6(9(13)14-2)8(15-5)11-7(12)4-10/h3H,4H2,1-2H3,(H,11,12)
• InChIKey: CXSHGGRFIUOIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-5-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-[(chloroacetyl)amino]-5-methylthiophene-3-carboxylate

Database IDs

• CAS Number: 515832-45-8
• MDL Number: MFCD03423376
• PubChem SID: 160990194
• PubChem CID: 3711535

CALCULATED PROPERTIES

• Acid pKa: 10.044728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9940639
• LogD (pH = 7.4): 2.9931417
• Log P: 2.9940758
• Molar Refractivity: 59.0215 cm^3
• Polarizability: 22.078926 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