{6-acetyl-2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonyl}urea

• ChemBase ID: 116131
• Molecular Formular: C11H14N4O3S
• Molecular Mass: 282.31886
• Monoisotopic Mass: 282.07866133
• SMILES: c1(c(sc2c1CCN(C2)C(=O)C)N)C(=O)NC(=O)N
• Canonical SMILES: NC(=O)NC(=O)c1c(N)sc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C11H14N4O3S/c1-5(16)15-3-2-6-7(4-15)19-9(12)8(6)10(17)14-11(13)18/h2-4,12H2,1H3,(H3,13,14,17,18)
• InChIKey: WNILWKZVVIEJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-acetyl-2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonyl}urea
• IUPAC Traditional name: 6-acetyl-2-amino-4H,5H,7H-thieno[2,3-c]pyridine-3-carbonylurea
• Synonyms: 6-acetyl-2-amino-N-(aminocarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD21091912
• PubChem SID: 162100878
• PubChem CID: 56724840

CALCULATED PROPERTIES

• Acid pKa: 10.489544
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.41292587
• LogD (pH = 7.4): -0.41327047
• Log P: -0.41292012
• Molar Refractivity: 70.2527 cm^3
• Polarizability: 25.885157 Å^3
• Polar Surface Area: 118.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.172

Product Information

• Purity: 95+%