3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-sulfonyl}aniline

• ChemBase ID: 255420
• Molecular Formular: C13H14N2O2S2
• Molecular Mass: 294.39246
• Monoisotopic Mass: 294.0496697
• SMILES: S(=O)(=O)(N1Cc2c(scc2)CC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C13H14N2O2S2/c14-11-2-1-3-12(8-11)19(16,17)15-6-4-13-10(9-15)5-7-18-13/h1-3,5,7-8H,4,6,9,14H2
• InChIKey: QWWGDLBYALBPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-sulfonyl}aniline
• IUPAC Traditional name: 3-{4H,6H,7H-thieno[3,2-c]pyridine-5-sulfonyl}aniline
• Synonyms: 3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD09740168
• PubChem SID: 164311330
• PubChem CID: 16793347

CALCULATED PROPERTIES

• Polarizability: 29.80595 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8746487
• LogD (pH = 7.4): 1.8749421
• Log P: 1.8749458
• Molar Refractivity: 77.6322 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.309

Product Information

• Purity: 95%