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

• ChemBase ID: 704037
• Molecular Formular: C23H28N2O6S2
• Molecular Mass: 492.60822
• Monoisotopic Mass: 492.13887863
• SMILES: S(=O)(=O)(c1c(c2c(s1)CN(C(=O)Cc1ccccc1)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)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O6S2/c1-15-12-25(13-16(2)31-15)33(28,29)23-21(22(27)30-3)18-9-10-24(14-19(18)32-23)20(26)11-17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3/t15-,16+
• InChIKey: IAEHOCWEARJJLE-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7661521
• LogD (pH = 7.4): 2.7661521
• Log P: 2.7661521
• Molar Refractivity: 124.8419 cm^3
• Polarizability: 49.1128 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: 2.3
• LOG S: -3.47
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 4