methyl 2-(morpholine-4-sulfonyl)-6-(naphthalen-1-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 541309
• Molecular Formular: C24H26N2O5S2
• Molecular Mass: 486.60364
• Monoisotopic Mass: 486.12831394
• SMILES: c1(S(=O)(=O)N2CCOCC2)c(c2c(s1)CN(Cc1c3c(ccc1)cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H26N2O5S2/c1-30-23(27)22-20-9-10-25(15-18-7-4-6-17-5-2-3-8-19(17)18)16-21(20)32-24(22)33(28,29)26-11-13-31-14-12-26/h2-8H,9-16H2,1H3
• InChIKey: FEKPTQUABBFIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(morpholine-4-sulfonyl)-6-(naphthalen-1-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(morpholine-4-sulfonyl)-6-(naphthalen-1-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-(4-morpholinylsulfonyl)-6-(1-naphthylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4742217
• LogD (pH = 7.4): 3.5247514
• Log P: 3.5857177
• Molar Refractivity: 128.074 cm^3
• Polarizability: 51.23119 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.66
• LOG S: -2.47
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4