5-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 350075
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(sc2c(c1)CN(C(=O)C1CN(C(=O)C1)C1CC1)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(s2)C(=O)N(C)C)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C18H23N3O3S/c1-19(2)18(24)15-7-11-9-20(6-5-14(11)25-15)17(23)12-8-16(22)21(10-12)13-3-4-13/h7,12-13H,3-6,8-10H2,1-2H3
• InChIKey: YUXVIQCUFDLWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: 5-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: 5-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23636752
• LogD (pH = 7.4): 0.23636764
• Log P: 0.23636764
• Molar Refractivity: 95.6457 cm^3
• Polarizability: 36.07906 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.26
• LOG S: -2.92
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3