6-amino-4-thia-2-azatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,5,7-tetraene-5-carboxamide

• ChemBase ID: 76600
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: s1c(c(c2c1nc1c(c2)CCCCCC1)N)C(=O)N
• Canonical SMILES: NC(=O)c1sc2c(c1N)cc1c(n2)CCCCCC1
• InChI: InChI=1S/C14H17N3OS/c15-11-9-7-8-5-3-1-2-4-6-10(8)17-14(9)19-12(11)13(16)18/h7H,1-6,15H2,(H2,16,18)
• InChIKey: TXFPLECDADHAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-thia-2-azatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,5,7-tetraene-5-carboxamide
• IUPAC Traditional name: 6-amino-4-thia-2-azatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,5,7-tetraene-5-carboxamide
• Synonyms: 3-Amino-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD00712400
• PubChem SID: 162041504
• PubChem CID: 930898

CALCULATED PROPERTIES

• Acid pKa: 15.241225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.01851
• LogD (pH = 7.4): 3.0185213
• Log P: 3.0185215
• Molar Refractivity: 77.0171 cm^3
• Polarizability: 29.075235 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant