methyl 3-amino-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylate

• ChemBase ID: 82501
• Molecular Formular: C10H15NO4S3
• Molecular Mass: 309.4254
• Monoisotopic Mass: 309.01632097
• SMILES: S(=O)(=O)(c1c(sc(c1N)C(=O)OC)SC)C(C)C
• Canonical SMILES: COC(=O)c1sc(c(c1N)S(=O)(=O)C(C)C)SC
• InChI: InChI=1S/C10H15NO4S3/c1-5(2)18(13,14)8-6(11)7(9(12)15-3)17-10(8)16-4/h5H,11H2,1-4H3
• InChIKey: MAKNYIHVISBSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylate
• Synonyms: methyl 3-amino-4-(isopropylsulphonyl)-5-(methylthio)thiophene-2-carboxylate

Database IDs

• CAS Number: 175202-07-0
• MDL Number: MFCD00067980
• PubChem SID: 162069620
• PubChem CID: 2778659

CALCULATED PROPERTIES

• Acid pKa: 18.244528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4229612
• LogD (pH = 7.4): 2.4229612
• Log P: 2.4229612
• Molar Refractivity: 74.5974 cm^3
• Polarizability: 29.273531 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true