5-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 380797
• Molecular Formular: C15H18N4O2S2
• Molecular Mass: 350.45902
• Monoisotopic Mass: 350.08711784
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C2)C(=O)CCc1nc(sc1)N
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C15H18N4O2S2/c1-17-14(21)12-6-9-7-19(5-4-11(9)23-12)13(20)3-2-10-8-22-15(16)18-10/h6,8H,2-5,7H2,1H3,(H2,16,18)(H,17,21)
• InChIKey: CEBPRVFIHNWQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: 5-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: 5-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.78409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9068845
• LogD (pH = 7.4): 0.9671746
• Log P: 0.96800387
• Molar Refractivity: 91.2222 cm^3
• Polarizability: 33.813984 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 0.48
• LOG S: -2.17