4-methoxy-12,14-dimethyl-16-sulfanylidene-1,8,10-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,11,14-hexaen-13-one; 5-methoxy-12,14-dimethyl-16-sulfanylidene-1,8,10-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,11,14-hexaen-13-one

• ChemBase ID: 172953
• Molecular Formular: C32H26N6O4S2
• Molecular Mass: 622.71664
• Monoisotopic Mass: 622.14569534
• SMILES: c1c(cc2c(c1)n1c(n2)n2c(c1=S)c(c(=O)c(c2)C)C)OC.c1(ccc2c(c1)n1c(n2)n2c(c1=S)c(c(=O)c(c2)C)C)OC
• Canonical SMILES: COc1ccc2c(c1)n1c(=S)c3n(c1n2)cc(c(=O)c3C)C.COc1ccc2c(c1)nc1n2c(=S)c2n1cc(c(=O)c2C)C
• InChI: InChI=1S/2C16H13N3O2S/c1-8-7-18-13(9(2)14(8)20)15(22)19-12-5-4-10(21-3)6-11(12)17-16(18)19;1-8-7-18-13(9(2)14(8)20)15(22)19-12-6-10(21-3)4-5-11(12)17-16(18)19/h2*4-7H,1-3H3
• InChIKey: KIGDIRGFCHEIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-12,14-dimethyl-16-sulfanylidene-1,8,10-triazatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2,4,6,8,11,14-hexaen-13-one; 5-methoxy-12,14-dimethyl-16-sulfanylidene-1,8,10-triazatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2,4,6,8,11,14-hexaen-13-one
• IUPAC Traditional name: 4-methoxy-12,14-dimethyl-16-sulfanylidene-1,8,10-triazatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2,4,6,8,11,14-hexaen-13-one; 5-methoxy-12,14-dimethyl-16-sulfanylidene-1,8,10-triazatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2,4,6,8,11,14-hexaen-13-one
• Synonyms: Omeprazole Impurity (Mixture of Regioisomers); 8(9)-Methoxy-1,3-dimethyl-12-thioxopyrido[1',2':3,4]imidazo[1,2-a]benzimidazol-2-(12H)-one(Mixture of Regioisomers)

Database IDs

• CAS Number: 125656-82-8+125656-83-9
• PubChem SID: 164228863
• PubChem CID: 71750080

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.063174
• LogD (pH = 7.4): 3.0631752
• Log P: 3.0631752
• Molar Refractivity: 88.8936 cm^3
• Polarizability: 34.59808 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Dark Red Solid
• Melting Point: >196°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M262560

A mixture of regioisomers of Omeprazole Impurity.

REFERENCES

• Rackur, G., et al.: Biochem. Biophys. Res. Commmun., 128, 477 (1985)