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

C17H11N3O2S — CID 12862367

IUPAC2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
SMILESNC(=O)c1ccc2nc3sc(-c4ccccc4)cc3c(=O)n2c1
InChIInChI=1S/C17H11N3O2S/c18-15(21)11-6-7-14-19-16-12(17(22)20(14)9-11)8-13(23-16)10-4-2-1-3-5-10/h1-9H,(H2,18,21)
InChIKeyOBEFBMZXLIOCSM-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.68
Rot. Bonds2

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

2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide (PubChem CID 12862367) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide.

Molecular Properties

Compound Name2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
PubChem CID12862367
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
SMILESNC(=O)c1ccc2nc3sc(-c4ccccc4)cc3c(=O)n2c1
InChIInChI=1S/C17H11N3O2S/c18-15(21)11-6-7-14-19-16-12(17(22)20(14)9-11)8-13(23-16)10-4-2-1-3-5-10/h1-9H,(H2,18,21)
InChIKeyOBEFBMZXLIOCSM-UHFFFAOYSA-N
XLogP2.68
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The IUPAC name of 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide (CID 12862367) is 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide.
What is the SMILES notation for 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The canonical SMILES for 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide is NC(=O)c1ccc2nc3sc(-c4ccccc4)cc3c(=O)n2c1.
What is the InChIKey of 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The InChIKey is OBEFBMZXLIOCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c18-15(21)11-6-7-14-19-16-12(17(22)20(14)9-11)8-13(23-16)10-4-2-1-3-5-10/h1-9H,(H2,18,21).
What are the key properties of 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide has a molecular weight of 321.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide is sourced from PubChem (CID 12862367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).