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

C15H16N4OS — CID 660442

IUPAC11-methyl-5-pyridin-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(c2ccccn2)N3)C1
InChIInChI=1S/C15H16N4OS/c1-19-7-5-9-11(8-19)21-15-12(9)14(20)17-13(18-15)10-4-2-3-6-16-10/h2-4,6,13,18H,5,7-8H2,1H3,(H,17,20)
InChIKeyCMBLACABHYQMGR-UHFFFAOYSA-N
MW300.39 g/mol
LogP1.99
Rot. Bonds1

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

11-methyl-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 660442) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 11-methyl-5-pyridin-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-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID660442
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name11-methyl-5-pyridin-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(c2ccccn2)N3)C1
InChIInChI=1S/C15H16N4OS/c1-19-7-5-9-11(8-19)21-15-12(9)14(20)17-13(18-15)10-4-2-3-6-16-10/h2-4,6,13,18H,5,7-8H2,1H3,(H,17,20)
InChIKeyCMBLACABHYQMGR-UHFFFAOYSA-N
XLogP1.99
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-5-pyridin-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-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 660442) is 11-methyl-5-pyridin-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-pyridin-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-pyridin-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(c2ccccn2)N3)C1.
What is the InChIKey of 11-methyl-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is CMBLACABHYQMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-19-7-5-9-11(8-19)21-15-12(9)14(20)17-13(18-15)10-4-2-3-6-16-10/h2-4,6,13,18H,5,7-8H2,1H3,(H,17,20).
What are the key properties of 11-methyl-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
11-methyl-5-pyridin-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 300.39 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5-pyridin-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 660442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).