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

• ChemBase ID: 637402
• Molecular Formular: C24H26N2O5S2
• Molecular Mass: 486.60364
• Monoisotopic Mass: 486.12831394
• SMILES: c1(S(=O)(=O)N2CCOCC2)c(c2c(s1)CN(Cc1cc3c(cc1)cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCOCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H26N2O5S2/c1-30-23(27)22-20-8-9-25(15-17-6-7-18-4-2-3-5-19(18)14-17)16-21(20)32-24(22)33(28,29)26-10-12-31-13-11-26/h2-7,14H,8-13,15-16H2,1H3
• InChIKey: OWCHIKQZDRQZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(morpholine-4-sulfonyl)-6-(naphthalen-2-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(morpholine-4-sulfonyl)-6-(naphthalen-2-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-(4-morpholinylsulfonyl)-6-(2-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): 2.7990723
• LogD (pH = 7.4): 3.5585554
• Log P: 3.5857177
• Molar Refractivity: 128.074 cm^3
• Polarizability: 51.230457 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: -2.76
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4