2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

C17H17N3OS — CID 67756043

IUPAC2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESCCc1cccc(C23SCCN2C(=O)Nc2ccncc23)c1
InChIInChI=1S/C17H17N3OS/c1-2-12-4-3-5-13(10-12)17-14-11-18-7-6-15(14)19-16(21)20(17)8-9-22-17/h3-7,10-11H,2,8-9H2,1H3,(H,19,21)
InChIKeyMPNRIRARVKWVDB-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.44
Rot. Bonds2

About 2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (PubChem CID 67756043) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.

Molecular Properties

Compound Name2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
PubChem CID67756043
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESCCc1cccc(C23SCCN2C(=O)Nc2ccncc23)c1
InChIInChI=1S/C17H17N3OS/c1-2-12-4-3-5-13(10-12)17-14-11-18-7-6-15(14)19-16(21)20(17)8-9-22-17/h3-7,10-11H,2,8-9H2,1H3,(H,19,21)
InChIKeyMPNRIRARVKWVDB-UHFFFAOYSA-N
XLogP3.44
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-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 2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The IUPAC name of 2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (CID 67756043) is 2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.
What is the SMILES notation for 2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The canonical SMILES for 2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is CCc1cccc(C23SCCN2C(=O)Nc2ccncc23)c1.
What is the InChIKey of 2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The InChIKey is MPNRIRARVKWVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-12-4-3-5-13(10-12)17-14-11-18-7-6-15(14)19-16(21)20(17)8-9-22-17/h3-7,10-11H,2,8-9H2,1H3,(H,19,21).
What are the key properties of 2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one has a molecular weight of 311.41 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenyl)-3-thia-6,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is sourced from PubChem (CID 67756043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).