3-(2-chloroacetamido)-5-(4-methoxyphenyl)thiophene-2-carboxamide

• ChemBase ID: 81639
• Molecular Formular: C14H13ClN2O3S
• Molecular Mass: 324.78262
• Monoisotopic Mass: 324.03354097
• SMILES: s1c(c(cc1c1ccc(cc1)OC)NC(=O)CCl)C(=O)N
• Canonical SMILES: ClCC(=O)Nc1cc(sc1C(=O)N)c1ccc(cc1)OC
• InChI: InChI=1S/C14H13ClN2O3S/c1-20-9-4-2-8(3-5-9)11-6-10(17-12(18)7-15)13(21-11)14(16)19/h2-6H,7H2,1H3,(H2,16,19)(H,17,18)
• InChIKey: QGSMHBSUKQMBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetamido)-5-(4-methoxyphenyl)thiophene-2-carboxamide
• IUPAC Traditional name: 3-(2-chloroacetamido)-5-(4-methoxyphenyl)thiophene-2-carboxamide
• Synonyms: 3-[(2-chloroacetyl)amino]-5-(4-methoxyphenyl)thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD00122334
• PubChem SID: 162068758
• PubChem CID: 2777558

CALCULATED PROPERTIES

• Acid pKa: 11.493228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6480815
• LogD (pH = 7.4): 2.6480489
• Log P: 2.6480818
• Molar Refractivity: 83.026 cm^3
• Polarizability: 32.0443 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true