11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C14H13N3O2S — CID 2815319

IUPAC11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O
InChIInChI=1S/C14H13N3O2S/c1-7-4-8(2)16-13-10(7)11-12(20-13)14(19)17(6-15-11)5-9(3)18/h4,6H,5H2,1-3H3
InChIKeyKCQAJLHKKNNARQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.21
Rot. Bonds2

About 11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 2815319) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID2815319
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O
InChIInChI=1S/C14H13N3O2S/c1-7-4-8(2)16-13-10(7)11-12(20-13)14(19)17(6-15-11)5-9(3)18/h4,6H,5H2,1-3H3
InChIKeyKCQAJLHKKNNARQ-UHFFFAOYSA-N
XLogP2.21
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 2815319) is 11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is CC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O.
What is the InChIKey of 11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is KCQAJLHKKNNARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-7-4-8(2)16-13-10(7)11-12(20-13)14(19)17(6-15-11)5-9(3)18/h4,6H,5H2,1-3H3.
What are the key properties of 11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 287.34 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-5-(2-oxopropyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 2815319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).