methyl 3-(3-methylbenzamido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 586770
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: c1(c(c2c(s1)nc(CN1CCCCC1)cc2)NC(=O)c1cc(ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cccc(c1)C)ccc(n2)CN1CCCCC1
• InChI: InChI=1S/C23H25N3O3S/c1-15-7-6-8-16(13-15)21(27)25-19-18-10-9-17(14-26-11-4-3-5-12-26)24-22(18)30-20(19)23(28)29-2/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,25,27)
• InChIKey: FNRJENLBEKCPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-methylbenzamido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(3-methylbenzamido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(3-methylbenzoyl)amino]-6-(1-piperidinylmethyl)thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 4.6
• LOG S: -5.0

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 11.029283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5145204
• LogD (pH = 7.4): 5.031482
• Log P: 5.2635174
• Molar Refractivity: 119.7404 cm^3
• Polarizability: 45.60139 Å^3
• Polar Surface Area: 71.53 Å^2