methyl 6-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}-3-(4-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 575977
• Molecular Formular: C24H29N3O4S
• Molecular Mass: 455.56976
• Monoisotopic Mass: 455.18787742
• SMILES: c1(c(c2c(s1)nc(CN(C(C)C)CCOC)cc2)NC(=O)c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COCCN(C(C)C)Cc1ccc2c(n1)sc(c2NC(=O)c1ccc(cc1)C)C(=O)OC
• InChI: InChI=1S/C24H29N3O4S/c1-15(2)27(12-13-30-4)14-18-10-11-19-20(21(24(29)31-5)32-23(19)25-18)26-22(28)17-8-6-16(3)7-9-17/h6-11,15H,12-14H2,1-5H3,(H,26,28)
• InChIKey: REYQBDPXEWZZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}-3-(4-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-{[isopropyl(2-methoxyethyl)amino]methyl}-3-(4-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-{[isopropyl(2-methoxyethyl)amino]methyl}-3-[(4-methylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.146467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8208265
• LogD (pH = 7.4): 4.560831
• Log P: 5.139559
• Molar Refractivity: 127.8093 cm^3
• Polarizability: 48.86815 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.35
• LOG S: -4.27
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7