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

• ChemBase ID: 76676
• Molecular Formular: C14H15N3S
• Molecular Mass: 257.354
• Monoisotopic Mass: 257.0986685
• SMILES: s1c(c(c2c1nc1c(c2)CCCCCC1)N)C#N
• Canonical SMILES: N#Cc1sc2c(c1N)cc1c(n2)CCCCCC1
• InChI: InChI=1S/C14H15N3S/c15-8-12-13(16)10-7-9-5-3-1-2-4-6-11(9)17-14(10)18-12/h7H,1-6,16H2
• InChIKey: ZWGSEJFLEYCDDF-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-carbonitrile
• IUPAC Traditional name: 6-amino-4-thia-2-azatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,5,7-tetraene-5-carbonitrile
• Synonyms: 3-Amino-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridin-2-yl cyanide; 3-Amino-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD00855266
• PubChem SID: 162041580
• PubChem CID: 3414166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3739762
• LogD (pH = 7.4): 3.3739774
• Log P: 3.3739774
• Molar Refractivity: 73.6603 cm^3
• Polarizability: 28.063381 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant