methyl 3-(N-methyl4-bromobenzamido)thiophene-2-carboxylate

• ChemBase ID: 44466
• Molecular Formular: C14H12BrNO3S
• Molecular Mass: 354.21898
• Monoisotopic Mass: 352.97212625
• SMILES: c1(c(N(C(=O)c2ccc(cc2)Br)C)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1N(C(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C14H12BrNO3S/c1-16(11-7-8-20-12(11)14(18)19-2)13(17)9-3-5-10(15)6-4-9/h3-8H,1-2H3
• InChIKey: DXEKHORSENQNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(N-methyl4-bromobenzamido)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(N-methyl4-bromobenzamido)thiophene-2-carboxylate
• Synonyms: Methyl 3-[(4-bromobenzoyl)(methyl)amino]-2-thiophenecarboxylate

Database IDs

• MDL Number: MFCD10758101
• PubChem SID: 162049229
• PubChem CID: 25918807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6143076
• LogD (pH = 7.4): 3.6143076
• Log P: 3.6143076
• Molar Refractivity: 81.2454 cm^3
• Polarizability: 30.780285 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%