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13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one

C20H21N3O2S — CID 1419886

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
SMILESCSc1nc2nc3c(cc2c(=O)n1-c1cccc(C)c1)COC(C)(C)C3
InChIInChI=1S/C20H21N3O2S/c1-12-6-5-7-14(8-12)23-18(24)15-9-13-11-25-20(2,3)10-16(13)21-17(15)22-19(23)26-4/h5-9H,10-11H2,1-4H3
InChIKeyXFUZUNJXDCQSTK-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.66
Rot. Bonds2

About 13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one

13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one (PubChem CID 1419886) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one.

Molecular Properties

Compound Name13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
PubChem CID1419886
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
SMILESCSc1nc2nc3c(cc2c(=O)n1-c1cccc(C)c1)COC(C)(C)C3
InChIInChI=1S/C20H21N3O2S/c1-12-6-5-7-14(8-12)23-18(24)15-9-13-11-25-20(2,3)10-16(13)21-17(15)22-19(23)26-4/h5-9H,10-11H2,1-4H3
InChIKeyXFUZUNJXDCQSTK-UHFFFAOYSA-N
XLogP3.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
The IUPAC name of 13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one (CID 1419886) is 13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one.
What is the SMILES notation for 13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
The canonical SMILES for 13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one is CSc1nc2nc3c(cc2c(=O)n1-c1cccc(C)c1)COC(C)(C)C3.
What is the InChIKey of 13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
The InChIKey is XFUZUNJXDCQSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-12-6-5-7-14(8-12)23-18(24)15-9-13-11-25-20(2,3)10-16(13)21-17(15)22-19(23)26-4/h5-9H,10-11H2,1-4H3.
What are the key properties of 13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one has a molecular weight of 367.47 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-6-(3-methylphenyl)-5-methylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one is sourced from PubChem (CID 1419886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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