13-methoxy-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: 60723
• Molecular Formular: C15H11NO3S3
• Molecular Mass: 349.44774
• Monoisotopic Mass: 348.99010622
• SMILES: N12C(=O)C(=O)c3c2c(c2c(C1(C)C)ssc2=S)cc(c3)OC
• Canonical SMILES: COc1cc2C(=O)C(=O)N3c2c(c1)c1c(=S)ssc1C3(C)C
• InChI: InChI=1S/C15H11NO3S3/c1-15(2)12-9(14(20)22-21-12)7-4-6(19-3)5-8-10(7)16(15)13(18)11(8)17/h4-5H,1-3H3
• InChIKey: MQPQQCFOEPRGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-methoxy-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-methoxy-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-Methoxy-7,7-dimethyl-10-thioxo-7,10-dihydro[1,2] dithiolo[3,4-c]pyrrolo[3,2,1-ij]quinoline-4,5-dion

Database IDs

• MDL Number: MFCD03295395
• PubChem SID: 162026464
• PubChem CID: 1576960

CALCULATED PROPERTIES

• Polarizability: 36.10594 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8700423
• LogD (pH = 7.4): 2.8700423
• Log P: 2.8700423
• Molar Refractivity: 94.6113 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false