N-(propan-2-yl)-2-{4H-thieno[3,2-b]pyrrol-5-ylformamido}acetamide

• ChemBase ID: 501290
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)c1cc2c([nH]1)ccs2)C
• InChI: InChI=1S/C12H15N3O2S/c1-7(2)14-11(16)6-13-12(17)9-5-10-8(15-9)3-4-18-10/h3-5,7,15H,6H2,1-2H3,(H,13,17)(H,14,16)
• InChIKey: QFCDCGWXCCZOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-2-{4H-thieno[3,2-b]pyrrol-5-ylformamido}acetamide
• IUPAC Traditional name: N-isopropyl-2-{4H-thieno[3,2-b]pyrrol-5-ylformamido}acetamide
• Synonyms: N-[2-(isopropylamino)-2-oxoethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840015
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.62095565
• LogD (pH = 7.4): 0.6195923
• Log P: 0.62097305
• Molar Refractivity: 69.8579 cm^3
• Polarizability: 27.448414 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.81
• LOG S: -3.54
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4