methyl 2-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl}-6-[(2E)-4-methylpent-2-enoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 368711
• Molecular Formular: C21H30N2O6S2
• Molecular Mass: 470.6027
• Monoisotopic Mass: 470.15452869
• SMILES: S(=O)(=O)(c1c(c2c(s1)CN(C(=O)/C=C/C(C)C)CC2)C(=O)OC)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1C[C@H](C)O[C@@H](C1)C)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C21H30N2O6S2/c1-13(2)6-7-18(24)22-9-8-16-17(12-22)30-21(19(16)20(25)28-5)31(26,27)23-10-14(3)29-15(4)11-23/h6-7,13-15H,8-12H2,1-5H3/b7-6+/t14-,15+
• InChIKey: SKEINOLRRADDJS-JRIJJQDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl}-6-[(2E)-4-methylpent-2-enoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[(2R,6S)-2,6-dimethylmorpholin-4-ylsulfonyl]-6-[(2E)-4-methylpent-2-enoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]sulfonyl}-6-[(2E)-4-methyl-2-pentenoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.806327
• LogD (pH = 7.4): 2.806328
• Log P: 2.806328
• Molar Refractivity: 119.5908 cm^3
• Polarizability: 46.66799 Å^3
• Polar Surface Area: 93.22 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: 2.73
• LOG S: -4.05
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 3