ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-(3-fluorobenzamido)-4-methylthiophene-3-carboxylate

• ChemBase ID: 109372
• Molecular Formular: C24H23FN2O4S
• Molecular Mass: 454.5138232
• Monoisotopic Mass: 454.13625645
• SMILES: CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccc(C)cc2C)c1C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)c2cccc(c2)F)sc(c1C)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C24H23FN2O4S/c1-5-31-24(30)19-15(4)20(22(29)26-18-10-9-13(2)11-14(18)3)32-23(19)27-21(28)16-7-6-8-17(25)12-16/h6-12H,5H2,1-4H3,(H,26,29)(H,27,28)
• InChIKey: NRUYFUMNEXIECI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-(3-fluorobenzamido)-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-(3-fluorobenzamido)-4-methylthiophene-3-carboxylate
• Synonyms: 1-CHLOROMETHYL-2-METHYLNAPHTHALENE

Database IDs

• CAS Number: 6626-23-9
• EC Number: 229-587-3
• PubChem SID: 162094802
• PubChem CID: 1124974

CALCULATED PROPERTIES

• Acid pKa: 7.9685607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.9277434
• LogD (pH = 7.4): 6.831124
• Log P: 6.929144
• Molar Refractivity: 125.2887 cm^3
• Polarizability: 45.509007 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05210813

MP Biomedicals Rare Chemical collection