methyl 4-(propane-1-sulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate

• ChemBase ID: 82453
• Molecular Formular: C13H15NO4S2
• Molecular Mass: 313.3925
• Monoisotopic Mass: 313.04424997
• SMILES: S(=O)(=O)(c1csc(c1n1cccc1)C(=O)OC)CCC
• Canonical SMILES: CCCS(=O)(=O)c1csc(c1n1cccc1)C(=O)OC
• InChI: InChI=1S/C13H15NO4S2/c1-3-8-20(16,17)10-9-19-12(13(15)18-2)11(10)14-6-4-5-7-14/h4-7,9H,3,8H2,1-2H3
• InChIKey: BALAJZMYNUOHTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(propane-1-sulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-(propane-1-sulfonyl)-3-(pyrrol-1-yl)thiophene-2-carboxylate
• Synonyms: methyl 4-(propylsulphonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate

Database IDs

• CAS Number: 175201-78-2
• MDL Number: MFCD00067938
• PubChem SID: 162069572
• PubChem CID: 2778582

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2393
• LogD (pH = 7.4): 2.2393
• Log P: 2.2393
• Molar Refractivity: 87.9188 cm^3
• Polarizability: 31.138218 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true