ethyl 5-(carbamimidoylsulfanyl)-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 116413
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)c1ccccc1)SC(=N)N
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1c1ccccc1)SC(=N)N
• InChI: InChI=1S/C15H17N3O2S/c1-3-20-14(19)11-9(2)18-13(21-15(16)17)12(11)10-7-5-4-6-8-10/h4-8,18H,3H2,1-2H3,(H3,16,17)
• InChIKey: KDJFAUYXOQXGPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(carbamimidoylsulfanyl)-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(carbamimidoylsulfanyl)-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
• Synonyms: ethyl 5-{[amino(imino)methyl]thio}-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate hydroiodide

Database IDs

• MDL Number: MFCD16661097
• PubChem SID: 162102382
• PubChem CID: 33678408

CALCULATED PROPERTIES

• Acid pKa: 11.306764
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7595356
• LogD (pH = 7.4): 1.1247754
• Log P: 2.980331
• Molar Refractivity: 95.9764 cm^3
• Polarizability: 33.777534 Å^3
• Polar Surface Area: 91.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.042

Product Information

• Purity: 95+%
• Salt Data: HI