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

C19H15N3O2S — CID 866571

IUPACN-(3,5-dimethylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1
InChIInChI=1S/C19H15N3O2S/c1-11-7-12(2)9-13(8-11)20-17(23)15-10-14-18(25-15)21-16-5-3-4-6-22(16)19(14)24/h3-10H,1-2H3,(H,20,23)
InChIKeyCNLZKPPHDMHKPY-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.78
Rot. Bonds2

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

N-(3,5-dimethylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 866571) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID866571
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC NameN-(3,5-dimethylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1
InChIInChI=1S/C19H15N3O2S/c1-11-7-12(2)9-13(8-11)20-17(23)15-10-14-18(25-15)21-16-5-3-4-6-22(16)19(14)24/h3-10H,1-2H3,(H,20,23)
InChIKeyCNLZKPPHDMHKPY-UHFFFAOYSA-N
XLogP3.78
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-oxo-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-(3,5-dimethylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 866571) is N-(3,5-dimethylphenyl)-2-oxo-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-(3,5-dimethylphenyl)-2-oxo-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-(3,5-dimethylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is Cc1cc(C)cc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is CNLZKPPHDMHKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-11-7-12(2)9-13(8-11)20-17(23)15-10-14-18(25-15)21-16-5-3-4-6-22(16)19(14)24/h3-10H,1-2H3,(H,20,23).
What are the key properties of N-(3,5-dimethylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-(3,5-dimethylphenyl)-2-oxo-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 349.42 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-oxo-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 866571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).