11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C15H17N3OS2 — CID 3837758

IUPAC11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2c(sc3c2C(=O)NC(c2cccs2)N3)C1
InChIInChI=1S/C15H17N3OS2/c1-2-18-6-5-9-11(8-18)21-15-12(9)14(19)16-13(17-15)10-4-3-7-20-10/h3-4,7,13,17H,2,5-6,8H2,1H3,(H,16,19)
InChIKeyVNNDLTJLUMCMCA-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.04
Rot. Bonds2

About 11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3837758) has the molecular formula C15H17N3OS2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3837758
Molecular FormulaC15H17N3OS2
Molecular Weight319.45 g/mol
Exact Mass319.08
IUPAC Name11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2c(sc3c2C(=O)NC(c2cccs2)N3)C1
InChIInChI=1S/C15H17N3OS2/c1-2-18-6-5-9-11(8-18)21-15-12(9)14(19)16-13(17-15)10-4-3-7-20-10/h3-4,7,13,17H,2,5-6,8H2,1H3,(H,16,19)
InChIKeyVNNDLTJLUMCMCA-UHFFFAOYSA-N
XLogP3.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-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-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3837758) is 11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCN1CCc2c(sc3c2C(=O)NC(c2cccs2)N3)C1.
What is the InChIKey of 11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is VNNDLTJLUMCMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-2-18-6-5-9-11(8-18)21-15-12(9)14(19)16-13(17-15)10-4-3-7-20-10/h3-4,7,13,17H,2,5-6,8H2,1H3,(H,16,19).
What are the key properties of 11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 319.45 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3837758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).