1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one

C13H13N3OS — CID 171323291

IUPAC1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCc2c(sc3ncncc23)C1
InChIInChI=1S/C13H13N3OS/c1-2-3-12(17)16-5-4-9-10-6-14-8-15-13(10)18-11(9)7-16/h2-3,6,8H,4-5,7H2,1H3
InChIKeyMIEUNDABMOATQI-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.15
Rot. Bonds1

About 1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one

1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one (PubChem CID 171323291) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one
PubChem CID171323291
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCc2c(sc3ncncc23)C1
InChIInChI=1S/C13H13N3OS/c1-2-3-12(17)16-5-4-9-10-6-14-8-15-13(10)18-11(9)7-16/h2-3,6,8H,4-5,7H2,1H3
InChIKeyMIEUNDABMOATQI-UHFFFAOYSA-N
XLogP2.15
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one?
The IUPAC name of 1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one (CID 171323291) is 1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one.
What is the SMILES notation for 1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one?
The canonical SMILES for 1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one is CC=CC(=O)N1CCc2c(sc3ncncc23)C1.
What is the InChIKey of 1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one?
The InChIKey is MIEUNDABMOATQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-2-3-12(17)16-5-4-9-10-6-14-8-15-13(10)18-11(9)7-16/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one?
1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one has a molecular weight of 259.33 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)but-2-en-1-one is sourced from PubChem (CID 171323291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).