Ethyl 2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate

• Catalog: OFC308831949-2
• CAS: 308831-94-9
• Category: Fluorinated Esters
• Purity: 98%
• MDL Number: MFCD31806862

• IUPAC Name: ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
• InChI: InChI=1S/C24H22F2N2O6S/c1-4-33-23(29)20-14(3)21(15-9-11-16(12-10-15)28(31)32)35-22(20)27(24(30)34-5-2)13-17-18(25)7-6-8-19(17)26/h6-12H,4-5,13H2,1-3H3
• InChI Key: VEQKKZQAOCWPKO-UHFFFAOYSA-N
• Isomeric SMILES: CCOC(=O)C1=C(SC(=C1C)C2=CC=C(C=C2)[N+](=O)[O-])N(CC3=C(C=CC=C3F)F)C(=O)OCC
• EC Number: 840-148-0

• Molecular Formula: C24H22F2N2O6S
• Molecular Weight: 504.50
• Molar Refractivity: 129.53

• XLogP3-AA: 5.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 504.11666392 g/mol
• Monoisotopic Mass: 504.11666392 g/mol
• Topological Polar Surface Area: 130Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 738
• Bioavailability Score: 0.55
• Egan: 1.0
• Ghose: None
• Lipinski: 1.0
• Muegge: 1.0
• Veber: 1.0
• Consensus LogP: 5.05
• MLogP: 3.82
• SILICOS-IT: 4.73
• WLogP: 6.94
• XLogP3: 5.84
• iLogP: 3.93
• BBB Permeant: No
• CYP1A2 Inhibitor: Yes
• CYP2C19 Inhibitor: Yes
• CYP2C9 Inhibitor: Yes
• CYP2D6 Inhibitor: No
• CYP3A4 Inhibitor: Yes
• GI Absorption: Low
• LogKp: -5.23 cm/s
• P-gp Substrate: No
• Fraction Csp3: 0.25