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

• ChemBase ID: 54820
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: s1c2nc3c(CCC3)cc2c(N)c1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1N)cc1c(n2)CCC1
• InChI: InChI=1S/C13H14N2O2S/c1-2-17-13(16)11-10(14)8-6-7-4-3-5-9(7)15-12(8)18-11/h6H,2-5,14H2,1H3
• InChIKey: OIUVBEVNLBCGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00441106
• PubChem SID: 162059583
• PubChem CID: 754000

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1943872
• LogD (pH = 7.4): 3.1944592
• Log P: 3.1944602
• Molar Refractivity: 70.9096 cm^3
• Polarizability: 26.997835 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false