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

C17H19N3OS2 — CID 3786084

IUPAC11-methyl-5-(4-methylsulfanylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCSc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1
InChIInChI=1S/C17H19N3OS2/c1-20-8-7-12-13(9-20)23-17-14(12)16(21)18-15(19-17)10-3-5-11(22-2)6-4-10/h3-6,15,19H,7-9H2,1-2H3,(H,18,21)
InChIKeyXZMZBIBRSIFFNG-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.31
Rot. Bonds2

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

11-methyl-5-(4-methylsulfanylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3786084) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 11-methyl-5-(4-methylsulfanylphenyl)-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-(4-methylsulfanylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3786084
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name11-methyl-5-(4-methylsulfanylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCSc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1
InChIInChI=1S/C17H19N3OS2/c1-20-8-7-12-13(9-20)23-17-14(12)16(21)18-15(19-17)10-3-5-11(22-2)6-4-10/h3-6,15,19H,7-9H2,1-2H3,(H,18,21)
InChIKeyXZMZBIBRSIFFNG-UHFFFAOYSA-N
XLogP3.31
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-5-(4-methylsulfanylphenyl)-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-(4-methylsulfanylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3786084) is 11-methyl-5-(4-methylsulfanylphenyl)-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-(4-methylsulfanylphenyl)-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-(4-methylsulfanylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CSc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1.
What is the InChIKey of 11-methyl-5-(4-methylsulfanylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is XZMZBIBRSIFFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-20-8-7-12-13(9-20)23-17-14(12)16(21)18-15(19-17)10-3-5-11(22-2)6-4-10/h3-6,15,19H,7-9H2,1-2H3,(H,18,21).
What are the key properties of 11-methyl-5-(4-methylsulfanylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
11-methyl-5-(4-methylsulfanylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 345.49 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5-(4-methylsulfanylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3786084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).