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

• ChemBase ID: 60721
• Molecular Formular: C21H13NO4S3
• Molecular Mass: 439.52722
• Monoisotopic Mass: 439.0006709
• SMILES: N12C(=O)C(=O)c3c2c(c2c(C1(C)C)ssc2=S)cc(OC(=O)c1ccccc1)c3
• Canonical SMILES: O=C(c1ccccc1)Oc1cc2C(=O)C(=O)N3c2c(c1)c1c(=S)ssc1C3(C)C
• InChI: InChI=1S/C21H13NO4S3/c1-21(2)17-14(20(27)29-28-17)12-8-11(26-19(25)10-6-4-3-5-7-10)9-13-15(12)22(21)18(24)16(13)23/h3-9H,1-2H3
• InChIKey: ORTNVRSTTVOHHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-9,10-dioxo-3-sulfanylidene-4,5-dithia-8-azatetracyclo[6.6.1.0^{2,6}.0^{11,15}]pentadeca-1(14),2(6),11(15),12-tetraen-13-yl benzoate
• IUPAC Traditional name: 7,7-dimethyl-9,10-dioxo-3-sulfanylidene-4,5-dithia-8-azatetracyclo[6.6.1.0^{2,6}.0^{11,15}]pentadeca-1(14),2(6),11(15),12-tetraen-13-yl benzoate
• Synonyms: 7,7-Dimethyl-4,5-dioxo-10-thioxo-4,5,7,10-tetrahydro-[1,2]dithiolo[3,4-c]pyrrolo[3,2,1-ij]quinolin-2-yl benzoate

Database IDs

• MDL Number: MFCD07181422
• PubChem SID: 162026462
• PubChem CID: 16448808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.689149
• LogD (pH = 7.4): 4.689149
• Log P: 4.689149
• Molar Refractivity: 119.951 cm^3
• Polarizability: 45.735836 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false