2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 760058
• Molecular Formular: C14H21N3O4S2
• Molecular Mass: 359.46424
• Monoisotopic Mass: 359.09734817
• SMILES: c1(S(=O)(=O)N2CCN(CCC2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CN1CCCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H21N3O4S2/c1-16-5-2-6-17(8-7-16)23(20,21)14-12(13(18)19)10-3-4-15-9-11(10)22-14/h15H,2-9H2,1H3,(H,18,19)
• InChIKey: TWOYHPRHYYZJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-methyl-1,4-diazepan-1-ylsulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.581702
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4392583
• LogD (pH = 7.4): -2.3621309
• Log P: -2.4122107
• Molar Refractivity: 88.7884 cm^3
• Polarizability: 34.838303 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.23
• LOG S: -2.02
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2