3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione

C19H17N3O2S — CID 2816682

IUPAC3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione
SMILESCc1ccc(N2CC(=O)Nc3c(sc4nc(C)cc(C)c34)C2=O)cc1
InChIInChI=1S/C19H17N3O2S/c1-10-4-6-13(7-5-10)22-9-14(23)21-16-15-11(2)8-12(3)20-18(15)25-17(16)19(22)24/h4-8H,9H2,1-3H3,(H,21,23)
InChIKeyCIRVNSRBCMRDJD-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.82
Rot. Bonds1

About 3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione

3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione (PubChem CID 2816682) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione.

Molecular Properties

Compound Name3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione
PubChem CID2816682
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione
SMILESCc1ccc(N2CC(=O)Nc3c(sc4nc(C)cc(C)c34)C2=O)cc1
InChIInChI=1S/C19H17N3O2S/c1-10-4-6-13(7-5-10)22-9-14(23)21-16-15-11(2)8-12(3)20-18(15)25-17(16)19(22)24/h4-8H,9H2,1-3H3,(H,21,23)
InChIKeyCIRVNSRBCMRDJD-UHFFFAOYSA-N
XLogP3.82
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione?
The IUPAC name of 3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione (CID 2816682) is 3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione.
What is the SMILES notation for 3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione?
The canonical SMILES for 3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione is Cc1ccc(N2CC(=O)Nc3c(sc4nc(C)cc(C)c34)C2=O)cc1.
What is the InChIKey of 3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione?
The InChIKey is CIRVNSRBCMRDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-10-4-6-13(7-5-10)22-9-14(23)21-16-15-11(2)8-12(3)20-18(15)25-17(16)19(22)24/h4-8H,9H2,1-3H3,(H,21,23).
What are the key properties of 3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione?
3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione has a molecular weight of 351.43 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-11-(4-methylphenyl)-8-thia-6,11,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-10,13-dione is sourced from PubChem (CID 2816682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).