N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide

• ChemBase ID: 4742
• Molecular Formular: C22H22ClN3O2S
• Molecular Mass: 427.94698
• Monoisotopic Mass: 427.11212564
• SMILES: CCCOc1ccc(cc1)c1csc(c1CC(=O)NC(=N)N)c1ccccc1Cl
• Canonical SMILES: CCCOc1ccc(cc1)c1csc(c1CC(=O)NC(=N)N)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)
• InChIKey: VZSMTBLDWPKVRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide
• IUPAC Traditional name: N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide
• Synonyms: N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide

Database IDs

• PubChem SID: 99443560; 160968174
• PubChem CID: 11995761

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18781
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.727908
• LogD (pH = 7.4): 4.8480463
• Log P: 4.9262447
• Molar Refractivity: 127.7274 cm^3
• Polarizability: 47.54908 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.16
• LOG S: -5.74
• Solubility (Water): 7.83e-04 g/l

DETAILS

DrugBank - DB07089

Drug information: experimental