10-methyl-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

C15H13N3O2S — CID 2158417

IUPAC10-methyl-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
SMILESC=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIInChI=1S/C15H13N3O2S/c1-3-6-16-13(19)11-8-10-14(21-11)17-12-9(2)5-4-7-18(12)15(10)20/h3-5,7-8H,1,6H2,2H3,(H,16,19)
InChIKeyIZDVAJRRRREECI-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.13
Rot. Bonds3

About 10-methyl-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

10-methyl-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 2158417) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 10-methyl-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 Name10-methyl-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 CID2158417
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name10-methyl-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
SMILESC=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIInChI=1S/C15H13N3O2S/c1-3-6-16-13(19)11-8-10-14(21-11)17-12-9(2)5-4-7-18(12)15(10)20/h3-5,7-8H,1,6H2,2H3,(H,16,19)
InChIKeyIZDVAJRRRREECI-UHFFFAOYSA-N
XLogP2.13
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-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 10-methyl-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 2158417) is 10-methyl-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 10-methyl-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 10-methyl-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)n3cccc(C)c3nc2s1.
What is the InChIKey of 10-methyl-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 IZDVAJRRRREECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-3-6-16-13(19)11-8-10-14(21-11)17-12-9(2)5-4-7-18(12)15(10)20/h3-5,7-8H,1,6H2,2H3,(H,16,19).
What are the key properties of 10-methyl-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?
10-methyl-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 299.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-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 2158417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).