2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C14H11N3O2S — CID 2158353

IUPAC2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESC=CCNC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C14H11N3O2S/c1-2-6-15-12(18)10-8-9-13(20-10)16-11-5-3-4-7-17(11)14(9)19/h2-5,7-8H,1,6H2,(H,15,18)
InChIKeyXMUGRPOELPVXTE-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.83
Rot. Bonds3

About 2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 2158353) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound Name2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID2158353
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESC=CCNC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C14H11N3O2S/c1-2-6-15-12(18)10-8-9-13(20-10)16-11-5-3-4-7-17(11)14(9)19/h2-5,7-8H,1,6H2,(H,15,18)
InChIKeyXMUGRPOELPVXTE-UHFFFAOYSA-N
XLogP1.83
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of 2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 2158353) is 2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for 2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for 2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2s1.
What is the InChIKey of 2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is XMUGRPOELPVXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-2-6-15-12(18)10-8-9-13(20-10)16-11-5-3-4-7-17(11)14(9)19/h2-5,7-8H,1,6H2,(H,15,18).
What are the key properties of 2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 285.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-prop-2-enyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 2158353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).