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

C12H9N3O2S — CID 12953054

IUPAC5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide
SMILESCc1cc2nc3ccc(C(N)=O)cn3c(=O)c2s1
InChIInChI=1S/C12H9N3O2S/c1-6-4-8-10(18-6)12(17)15-5-7(11(13)16)2-3-9(15)14-8/h2-5H,1H3,(H2,13,16)
InChIKeyXGJUQMDQFITKDS-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.32
Rot. Bonds1

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

5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide (PubChem CID 12953054) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide.

Molecular Properties

Compound Name5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide
PubChem CID12953054
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide
SMILESCc1cc2nc3ccc(C(N)=O)cn3c(=O)c2s1
InChIInChI=1S/C12H9N3O2S/c1-6-4-8-10(18-6)12(17)15-5-7(11(13)16)2-3-9(15)14-8/h2-5H,1H3,(H2,13,16)
InChIKeyXGJUQMDQFITKDS-UHFFFAOYSA-N
XLogP1.32
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide?
The IUPAC name of 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide (CID 12953054) is 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide.
What is the SMILES notation for 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide?
The canonical SMILES for 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide is Cc1cc2nc3ccc(C(N)=O)cn3c(=O)c2s1.
What is the InChIKey of 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide?
The InChIKey is XGJUQMDQFITKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-6-4-8-10(18-6)12(17)15-5-7(11(13)16)2-3-9(15)14-8/h2-5H,1H3,(H2,13,16).
What are the key properties of 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide?
5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide has a molecular weight of 259.29 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide is sourced from PubChem (CID 12953054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).