methyl 6-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}-3-[(2E)-3-phenylprop-2-enamido]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 562041
• Molecular Formular: C26H29N3O4S
• Molecular Mass: 479.59116
• Monoisotopic Mass: 479.18787742
• SMILES: c1(c(c2c(s1)nc(CN1C(CCO)CCCC1)cc2)NC(=O)/C=C/c1ccccc1)C(=O)OC
• Canonical SMILES: OCCC1CCCCN1Cc1ccc2c(n1)sc(c2NC(=O)/C=C/c1ccccc1)C(=O)OC
• InChI: InChI=1S/C26H29N3O4S/c1-33-26(32)24-23(28-22(31)13-10-18-7-3-2-4-8-18)21-12-11-19(27-25(21)34-24)17-29-15-6-5-9-20(29)14-16-30/h2-4,7-8,10-13,20,30H,5-6,9,14-17H2,1H3,(H,28,31)/b13-10+
• InChIKey: UJXKXJHQPTYCJE-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}-3-[(2E)-3-phenylprop-2-enamido]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}-3-[(2E)-3-phenylprop-2-enamido]thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-{[2-(2-hydroxyethyl)-1-piperidinyl]methyl}-3-{[(2E)-3-phenyl-2-propenoyl]amino}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.432485
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7595654
• LogD (pH = 7.4): 4.36781
• Log P: 4.6849785
• Molar Refractivity: 135.2728 cm^3
• Polarizability: 51.679405 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.72
• LOG S: -5.35
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 8