11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

C17H15N3O2S2 — CID 24846647

IUPAC11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCCOc1ccccc1-c1nn2c(=O)c3c(C)c(C)sc3nc2s1
InChIInChI=1S/C17H15N3O2S2/c1-4-22-12-8-6-5-7-11(12)14-19-20-16(21)13-9(2)10(3)23-15(13)18-17(20)24-14/h5-8H,4H2,1-3H3
InChIKeyVYJYIJUZBPKBJV-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.05
Rot. Bonds3

About 11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (PubChem CID 24846647) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.

Molecular Properties

Compound Name11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
PubChem CID24846647
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCCOc1ccccc1-c1nn2c(=O)c3c(C)c(C)sc3nc2s1
InChIInChI=1S/C17H15N3O2S2/c1-4-22-12-8-6-5-7-11(12)14-19-20-16(21)13-9(2)10(3)23-15(13)18-17(20)24-14/h5-8H,4H2,1-3H3
InChIKeyVYJYIJUZBPKBJV-UHFFFAOYSA-N
XLogP4.05
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The IUPAC name of 11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (CID 24846647) is 11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.
What is the SMILES notation for 11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The canonical SMILES for 11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is CCOc1ccccc1-c1nn2c(=O)c3c(C)c(C)sc3nc2s1.
What is the InChIKey of 11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The InChIKey is VYJYIJUZBPKBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-4-22-12-8-6-5-7-11(12)14-19-20-16(21)13-9(2)10(3)23-15(13)18-17(20)24-14/h5-8H,4H2,1-3H3.
What are the key properties of 11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one has a molecular weight of 357.46 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is sourced from PubChem (CID 24846647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).