methyl 3-(2-cyclohexylacetamido)-6-(morpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 852153
• Molecular Formular: C22H29N3O4S
• Molecular Mass: 431.54836
• Monoisotopic Mass: 431.18787742
• SMILES: c1(c(c2c(s1)nc(CN1CCOCC1)cc2)NC(=O)CC1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)CC1CCCCC1)ccc(n2)CN1CCOCC1
• InChI: InChI=1S/C22H29N3O4S/c1-28-22(27)20-19(24-18(26)13-15-5-3-2-4-6-15)17-8-7-16(23-21(17)30-20)14-25-9-11-29-12-10-25/h7-8,15H,2-6,9-14H2,1H3,(H,24,26)
• InChIKey: XTJYXVLXZRTMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-cyclohexylacetamido)-6-(morpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-cyclohexylacetamido)-6-(morpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(cyclohexylacetyl)amino]-6-(4-morpholinylmethyl)thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.262116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.987182
• LogD (pH = 7.4): 4.126993
• Log P: 4.129159
• Molar Refractivity: 116.7385 cm^3
• Polarizability: 45.304325 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.99
• LOG S: -3.5
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6