methyl 2-[(cyclopropylmethyl)(propyl)sulfamoyl]-6-(pyridin-4-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 364305
• Molecular Formular: C22H29N3O4S2
• Molecular Mass: 463.61336
• Monoisotopic Mass: 463.15994842
• SMILES: c1(S(=O)(=O)N(CC2CC2)CCC)c(c2c(s1)CN(CC2)Cc1ccncc1)C(=O)OC
• Canonical SMILES: CCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccncc1)CC1CC1
• InChI: InChI=1S/C22H29N3O4S2/c1-3-11-25(14-16-4-5-16)31(27,28)22-20(21(26)29-2)18-8-12-24(15-19(18)30-22)13-17-6-9-23-10-7-17/h6-7,9-10,16H,3-5,8,11-15H2,1-2H3
• InChIKey: OWLUJXUDVLAVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(cyclopropylmethyl)(propyl)sulfamoyl]-6-(pyridin-4-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[cyclopropylmethyl(propyl)sulfamoyl]-6-(pyridin-4-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(cyclopropylmethyl)(propyl)amino]sulfonyl}-6-(4-pyridinylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.93187
• LogD (pH = 7.4): 3.250978
• Log P: 3.2569766
• Molar Refractivity: 121.607 cm^3
• Polarizability: 47.701313 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.08
• LOG S: -2.4
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 6