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

C11H7N3O2S — CID 2813354

IUPAC2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide
SMILESNC(=O)c1ccc2nc3ccsc3c(=O)n2c1
InChIInChI=1S/C11H7N3O2S/c12-10(15)6-1-2-8-13-7-3-4-17-9(7)11(16)14(8)5-6/h1-5H,(H2,12,15)
InChIKeyCMQOKQHCGLNSOF-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.01
Rot. Bonds1

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

2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide (PubChem CID 2813354) has the molecular formula C11H7N3O2S and a molecular weight of 245.26 g/mol. Its IUPAC name is 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 Name2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide
PubChem CID2813354
Molecular FormulaC11H7N3O2S
Molecular Weight245.26 g/mol
Exact Mass245.03
IUPAC Name2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide
SMILESNC(=O)c1ccc2nc3ccsc3c(=O)n2c1
InChIInChI=1S/C11H7N3O2S/c12-10(15)6-1-2-8-13-7-3-4-17-9(7)11(16)14(8)5-6/h1-5H,(H2,12,15)
InChIKeyCMQOKQHCGLNSOF-UHFFFAOYSA-N
XLogP1.01
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide (CID 2813354) is 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 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 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide is NC(=O)c1ccc2nc3ccsc3c(=O)n2c1.
What is the InChIKey of 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 CMQOKQHCGLNSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2S/c12-10(15)6-1-2-8-13-7-3-4-17-9(7)11(16)14(8)5-6/h1-5H,(H2,12,15).
What are the key properties of 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaene-12-carboxamide?
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 245.26 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 2813354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).