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

• ChemBase ID: 537375
• Molecular Formular: C16H13N5OS2
• Molecular Mass: 355.43732
• Monoisotopic Mass: 355.05615206
• SMILES: c1(sc(nn1)N)C(NC(=O)c1[nH]c2c(c1)scc2)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)NC(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C16H13N5OS2/c17-16-21-20-15(24-16)13(9-4-2-1-3-5-9)19-14(22)11-8-12-10(18-11)6-7-23-12/h1-8,13,18H,(H2,17,21)(H,19,22)
• InChIKey: MMMRKYLNIFTVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.830762
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3172927
• LogD (pH = 7.4): 2.315902
• Log P: 2.3173125
• Molar Refractivity: 95.6894 cm^3
• Polarizability: 36.10871 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.03
• LOG S: -3.52
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4