13-ethoxy-7,7-dimethyl-3-sulfanylidene-4,5-dithia-8-azatetracyclo[6.6.1.0^{2,6}.0^{11,15}]pentadeca-1(14),2(6),11(15),12-tetraene-9,10-dione

• ChemBase ID: 60722
• Molecular Formular: C16H13NO3S3
• Molecular Mass: 363.47432
• Monoisotopic Mass: 363.00575628
• SMILES: N12C(=O)C(=O)c3c2c(c2c(C1(C)C)ssc2=S)cc(c3)OCC
• Canonical SMILES: CCOc1cc2C(=O)C(=O)N3c2c(c1)c1c(=S)ssc1C3(C)C
• InChI: InChI=1S/C16H13NO3S3/c1-4-20-7-5-8-10-13(22-23-15(10)21)16(2,3)17-11(8)9(6-7)12(18)14(17)19/h5-6H,4H2,1-3H3
• InChIKey: PJXSWVQBHZXMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-ethoxy-7,7-dimethyl-3-sulfanylidene-4,5-dithia-8-azatetracyclo[6.6.1.0^{2,6}.0^{11,15}]pentadeca-1(14),2(6),11(15),12-tetraene-9,10-dione
• IUPAC Traditional name: 13-ethoxy-7,7-dimethyl-3-sulfanylidene-4,5-dithia-8-azatetracyclo[6.6.1.0^{2,6}.0^{11,15}]pentadeca-1(14),2(6),11(15),12-tetraene-9,10-dione
• Synonyms: 2-Ethoxy-7,7-dimethyl-10-thioxo-7,10-dihydro[1,2]d ithiolo[3,4-c]pyrrolo[3,2,1-ij]quinoline-4,5-dione

Database IDs

• MDL Number: MFCD03300695
• PubChem SID: 162026463
• PubChem CID: 1957526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2268503
• LogD (pH = 7.4): 3.2268503
• Log P: 3.2268503
• Molar Refractivity: 99.3599 cm^3
• Polarizability: 37.94468 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false