6-amino-4-thia-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,5,7-tetraene-5-carbonitrile

• ChemBase ID: 76675
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: s1c2c(cc3c(n2)CCC3)c(c1C#N)N
• Canonical SMILES: N#Cc1sc2c(c1N)cc1c(n2)CCC1
• InChI: InChI=1S/C11H9N3S/c12-5-9-10(13)7-4-6-2-1-3-8(6)14-11(7)15-9/h4H,1-3,13H2
• InChIKey: BWCIUNYHYANOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-thia-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,5,7-tetraene-5-carbonitrile
• IUPAC Traditional name: 6-amino-4-thia-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,5,7-tetraene-5-carbonitrile
• Synonyms: 3-Amino-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridin-2-yl cyanide; 3-Amino-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD00487202
• PubChem SID: 162041579
• PubChem CID: 717804

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0402703
• LogD (pH = 7.4): 2.0402713
• Log P: 2.0402713
• Molar Refractivity: 59.8573 cm^3
• Polarizability: 22.54231 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant