methyl 2-(azepane-1-sulfonyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 486668
• Molecular Formular: C18H22N4O5S3
• Molecular Mass: 470.58608
• Monoisotopic Mass: 470.07523282
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(C(=O)c1nnsc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)C(=O)c1csnn1
• InChI: InChI=1S/C18H22N4O5S3/c1-27-17(24)15-12-6-9-21(16(23)13-11-28-20-19-13)10-14(12)29-18(15)30(25,26)22-7-4-2-3-5-8-22/h11H,2-10H2,1H3
• InChIKey: RNGRLMKEFHEUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(azepane-1-sulfonyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(azepane-1-sulfonyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-(1-azepanylsulfonyl)-6-(1,2,3-thiadiazol-4-ylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4408598
• LogD (pH = 7.4): 2.4408598
• Log P: 2.4408598
• Molar Refractivity: 113.5474 cm^3
• Polarizability: 43.488415 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.69
• LOG S: -2.46
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 3