5-acetyl-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)thiophene-3-carboxamide

• ChemBase ID: 548782
• Molecular Formular: C18H19N3O4S
• Molecular Mass: 373.42616
• Monoisotopic Mass: 373.1096271
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc(sc1)C(=O)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C18H19N3O4S/c1-4-21-8-14-13(18(21)24)5-11(17(20-14)25-3)7-19-16(23)12-6-15(10(2)22)26-9-12/h5-6,9H,4,7-8H2,1-3H3,(H,19,23)
• InChIKey: BHLBSTSFZDJNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.713981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9491756
• LogD (pH = 7.4): 0.9491774
• Log P: 0.9491776
• Molar Refractivity: 98.211 cm^3
• Polarizability: 36.365414 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -2.67
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6