methyl 3-[(phenoxycarbonyl)amino]thiophene-2-carboxylate

• ChemBase ID: 254317
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: c1(c(NC(=O)Oc2ccccc2)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1NC(=O)Oc1ccccc1
• InChI: InChI=1S/C13H11NO4S/c1-17-12(15)11-10(7-8-19-11)14-13(16)18-9-5-3-2-4-6-9/h2-8H,1H3,(H,14,16)
• InChIKey: UKNFDMLITZSAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(phenoxycarbonyl)amino]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[(phenoxycarbonyl)amino]thiophene-2-carboxylate
• Synonyms: methyl 3-[(phenoxycarbonyl)amino]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD09802134
• PubChem SID: 164310227
• PubChem CID: 17525402

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.4045446
• Log P: 3.4045641
• Molar Refractivity: 71.2374 cm^3
• Polarizability: 26.799284 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.725666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.404564

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.343

Product Information

• Purity: 95%