methyl 4-(2,6-diamino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)thiophene-2-carboxylate

• ChemBase ID: 629479
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)cc(sc1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)c1c(C#N)c(N)nc2c1CC(N)CC2
• InChI: InChI=1S/C16H16N4O2S/c1-22-16(21)13-4-8(7-23-13)14-10-5-9(18)2-3-12(10)20-15(19)11(14)6-17/h4,7,9H,2-3,5,18H2,1H3,(H2,19,20)
• InChIKey: HIOAUXMHCOOJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2,6-diamino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-(2,6-diamino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)thiophene-2-carboxylate
• Synonyms: methyl 4-(2,6-diamino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)thiophene-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2448655
• LogD (pH = 7.4): -0.67711604
• Log P: 1.7733546
• Molar Refractivity: 89.0734 cm^3
• Polarizability: 34.466133 Å^3
• Polar Surface Area: 115.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -2.81
• Polar Surface Area: 115.02 Å^2
• Rotatable Bonds: 3