ethyl 8-methyl-5-(methylsulfanyl)-7,7-dioxo-4,7$l^{6}-dithia-8-azatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,5,10,12-pentaene-3-carboxylate

• ChemBase ID: 82557
• Molecular Formular: C15H15NO4S3
• Molecular Mass: 369.4789
• Monoisotopic Mass: 369.01632097
• SMILES: S1(=O)(=O)c2c(sc(c2c2c(cccc2)N1C)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1sc(c2c1c1ccccc1N(S2(=O)=O)C)SC
• InChI: InChI=1S/C15H15NO4S3/c1-4-20-14(17)12-11-9-7-5-6-8-10(9)16(2)23(18,19)13(11)15(21-3)22-12/h5-8H,4H2,1-3H3
• InChIKey: WGTIBYAJTUDIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-methyl-5-(methylsulfanyl)-7,7-dioxo-4,7$l^{6}-dithia-8-azatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,5,10,12-pentaene-3-carboxylate
• IUPAC Traditional name: ethyl 8-methyl-5-(methylsulfanyl)-7,7-dioxo-4,7$l^{6}-dithia-8-azatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,5,10,12-pentaene-3-carboxylate
• Synonyms: ethyl 5-methyl-3-(methylthio)-4,4-dioxo-4,5-dihydro-4lambda~6~-benzo[c]thieno[3,4-e][1,2]thiazine-1-carboxylate

Database IDs

• CAS Number: 175276-42-3
• MDL Number: MFCD00085073
• PubChem SID: 162069676
• PubChem CID: 2778744

CALCULATED PROPERTIES

• Polarizability: 37.554573 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.425946
• LogD (pH = 7.4): 3.425946
• Log P: 3.425946
• Molar Refractivity: 92.4477 cm^3