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

• ChemBase ID: 82611
• Molecular Formular: C11H17NO4S3
• Molecular Mass: 323.45198
• Monoisotopic Mass: 323.03197103
• SMILES: S(=O)(=O)(c1c(sc(c1N)C(=O)OCC)SC)C(C)C
• Canonical SMILES: CCOC(=O)c1sc(c(c1N)S(=O)(=O)C(C)C)SC
• InChI: InChI=1S/C11H17NO4S3/c1-5-16-10(13)8-7(12)9(11(17-4)18-8)19(14,15)6(2)3/h6H,5,12H2,1-4H3
• InChIKey: RUTILLJYJHVEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175202-72-9
• MDL Number: MFCD00085052
• PubChem SID: 162069730
• PubChem CID: 2778831

CALCULATED PROPERTIES

• Molar Refractivity: 79.346 cm^3
• Polarizability: 31.097166 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 18.2397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7797692
• LogD (pH = 7.4): 2.7797692
• Log P: 2.7797692

PROPERTIES

Product Information

• Purity: 97%