N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase ID: 362240
• Molecular Formular: C13H14N4OS2
• Molecular Mass: 306.40646
• Monoisotopic Mass: 306.06090309
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NCc1snnc1C(C)C
• InChI: InChI=1S/C13H14N4OS2/c1-7(2)12-11(20-17-16-12)6-14-13(18)9-5-10-8(15-9)3-4-19-10/h3-5,7,15H,6H2,1-2H3,(H,14,18)
• InChIKey: JZHKUZMNNYDHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.844741
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7733977
• LogD (pH = 7.4): 2.77205
• Log P: 2.7734158
• Molar Refractivity: 80.3746 cm^3
• Polarizability: 30.853449 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -3.56
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4