2H,3H,4H,5H,6H,7H-thieno[3,2-c]pyridin-2-one; 4-methylbenzene-1-sulfonic acid

• ChemBase ID: 291637
• Molecular Formular: C14H17NO4S2
• Molecular Mass: 327.41908
• Monoisotopic Mass: 327.05990003
• SMILES: O=C1SC2=C(C1)CNCC2.O=S(=O)(c1ccc(C)cc1)O
• Canonical SMILES: O=C1CC2=C(S1)CCNC2.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C7H9NOS.C7H8O3S/c9-7-3-5-4-8-2-1-6(5)10-7;1-6-2-4-7(5-3-6)11(8,9)10/h8H,1-4H2;2-5H,1H3,(H,8,9,10)
• InChIKey: MRUISMROPFGHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H,5H,6H,7H-thieno[3,2-c]pyridin-2-one; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 3H,4H,5H,6H,7H-thieno[3,2-c]pyridin-2-one; toluenesulfonic acid
• Synonyms: 4,5,6,7-Tetrahydrothieno[3,2-c]pyridin-2(3H)-one 4-methylbenzenesulfonate

Database IDs

• CAS Number: 178688-49-8
• MDL Number: MFCD17676414
• PubChem SID: 180677168
• PubChem CID: 46899502

CALCULATED PROPERTIES

• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739

PROPERTIES

Product Information

• Purity: 95+%