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

C14H15N3OS2 — CID 660490

IUPAC11-methyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2cccs2)N3)C1
InChIInChI=1S/C14H15N3OS2/c1-17-5-4-8-10(7-17)20-14-11(8)13(18)15-12(16-14)9-3-2-6-19-9/h2-3,6,12,16H,4-5,7H2,1H3,(H,15,18)
InChIKeyGIWGUGKYSSLEOP-UHFFFAOYSA-N
MW305.43 g/mol
LogP2.65
Rot. Bonds1

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

11-methyl-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 660490) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 11-methyl-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-methyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID660490
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name11-methyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2cccs2)N3)C1
InChIInChI=1S/C14H15N3OS2/c1-17-5-4-8-10(7-17)20-14-11(8)13(18)15-12(16-14)9-3-2-6-19-9/h2-3,6,12,16H,4-5,7H2,1H3,(H,15,18)
InChIKeyGIWGUGKYSSLEOP-UHFFFAOYSA-N
XLogP2.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-methyl-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-methyl-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-methyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 660490) is 11-methyl-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-methyl-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-methyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CN1CCc2c(sc3c2C(=O)NC(c2cccs2)N3)C1.
What is the InChIKey of 11-methyl-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 GIWGUGKYSSLEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS2/c1-17-5-4-8-10(7-17)20-14-11(8)13(18)15-12(16-14)9-3-2-6-19-9/h2-3,6,12,16H,4-5,7H2,1H3,(H,15,18).
What are the key properties of 11-methyl-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
11-methyl-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 305.43 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-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 660490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).