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

C15H17N3OS2 — CID 3782904

IUPAC11-methyl-5-(3-methylthiophen-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1ccsc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1
InChIInChI=1S/C15H17N3OS2/c1-8-4-6-20-12(8)13-16-14(19)11-9-3-5-18(2)7-10(9)21-15(11)17-13/h4,6,13,17H,3,5,7H2,1-2H3,(H,16,19)
InChIKeySGYSZZKWPYOXTR-UHFFFAOYSA-N
MW319.46 g/mol
LogP2.96
Rot. Bonds1

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

11-methyl-5-(3-methylthiophen-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3782904) has the molecular formula C15H17N3OS2 and a molecular weight of 319.46 g/mol. Its IUPAC name is 11-methyl-5-(3-methylthiophen-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-(3-methylthiophen-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3782904
Molecular FormulaC15H17N3OS2
Molecular Weight319.46 g/mol
Exact Mass319.08
IUPAC Name11-methyl-5-(3-methylthiophen-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1ccsc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1
InChIInChI=1S/C15H17N3OS2/c1-8-4-6-20-12(8)13-16-14(19)11-9-3-5-18(2)7-10(9)21-15(11)17-13/h4,6,13,17H,3,5,7H2,1-2H3,(H,16,19)
InChIKeySGYSZZKWPYOXTR-UHFFFAOYSA-N
XLogP2.96
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-methyl-5-(3-methylthiophen-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-(3-methylthiophen-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-(3-methylthiophen-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3782904) is 11-methyl-5-(3-methylthiophen-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-(3-methylthiophen-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-(3-methylthiophen-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is Cc1ccsc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1.
What is the InChIKey of 11-methyl-5-(3-methylthiophen-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is SGYSZZKWPYOXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-8-4-6-20-12(8)13-16-14(19)11-9-3-5-18(2)7-10(9)21-15(11)17-13/h4,6,13,17H,3,5,7H2,1-2H3,(H,16,19).
What are the key properties of 11-methyl-5-(3-methylthiophen-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
11-methyl-5-(3-methylthiophen-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 319.46 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5-(3-methylthiophen-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 3782904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).