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

C18H13N3O2S — CID 866567

IUPACN-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)c1ccccc1
InChIInChI=1S/C18H13N3O2S/c1-20(12-7-3-2-4-8-12)18(23)14-11-13-16(24-14)19-15-9-5-6-10-21(15)17(13)22/h2-11H,1H3
InChIKeyVUFFQYUFWCJCKM-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.19
Rot. Bonds2

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

N-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 866567) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID866567
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC NameN-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)c1ccccc1
InChIInChI=1S/C18H13N3O2S/c1-20(12-7-3-2-4-8-12)18(23)14-11-13-16(24-14)19-15-9-5-6-10-21(15)17(13)22/h2-11H,1H3
InChIKeyVUFFQYUFWCJCKM-UHFFFAOYSA-N
XLogP3.19
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 866567) is N-methyl-2-oxo-N-phenyl-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 N-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is CN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)c1ccccc1.
What is the InChIKey of N-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is VUFFQYUFWCJCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-20(12-7-3-2-4-8-12)18(23)14-11-13-16(24-14)19-15-9-5-6-10-21(15)17(13)22/h2-11H,1H3.
What are the key properties of N-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-methyl-2-oxo-N-phenyl-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 335.39 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-oxo-N-phenyl-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 866567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).