methyl 6-[2-(cyclohex-1-en-1-yl)acetyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 314196
• Molecular Formular: C21H28N2O5S2
• Molecular Mass: 452.58742
• Monoisotopic Mass: 452.14396401
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)CC1=CCCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C21H28N2O5S2/c1-28-20(25)19-16-9-12-22(18(24)13-15-7-3-2-4-8-15)14-17(16)29-21(19)30(26,27)23-10-5-6-11-23/h7H,2-6,8-14H2,1H3
• InChIKey: JMBHHQOSGSLBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[2-(cyclohex-1-en-1-yl)acetyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[2-(cyclohex-1-en-1-yl)acetyl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(1-cyclohexen-1-ylacetyl)-2-(1-pyrrolidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6194842
• LogD (pH = 7.4): 2.6194844
• Log P: 2.6194844
• Molar Refractivity: 116.3762 cm^3
• Polarizability: 45.220963 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.55
• LOG S: -4.08
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4