methyl 3-cyclopropaneamido-6-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 515060
• Molecular Formular: C21H23N3O3S2
• Molecular Mass: 429.55562
• Monoisotopic Mass: 429.11808361
• SMILES: c1(c(c2c(s1)nc(CN(C(c1sccc1)C)C)cc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CC1)ccc(n2)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C21H23N3O3S2/c1-12(16-5-4-10-28-16)24(2)11-14-8-9-15-17(23-19(25)13-6-7-13)18(21(26)27-3)29-20(15)22-14/h4-5,8-10,12-13H,6-7,11H2,1-3H3,(H,23,25)
• InChIKey: FNRVHCPXWOJGQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclopropaneamido-6-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-cyclopropaneamido-6-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(cyclopropylcarbonyl)amino]-6-({methyl[1-(2-thienyl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.189852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8450887
• LogD (pH = 7.4): 4.4997196
• Log P: 4.8792815
• Molar Refractivity: 115.2072 cm^3
• Polarizability: 44.378757 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -4.54
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7