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

C20H17N3O2S — CID 2158466

IUPACN-(4-ethylphenyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCc1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)cc1
InChIInChI=1S/C20H17N3O2S/c1-3-13-6-8-14(9-7-13)21-18(24)16-11-15-19(26-16)22-17-12(2)5-4-10-23(17)20(15)25/h4-11H,3H2,1-2H3,(H,21,24)
InChIKeyWNCXJTUMKKPXIE-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.03
Rot. Bonds3

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

N-(4-ethylphenyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 2158466) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-(4-ethylphenyl)-10-methyl-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-(4-ethylphenyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID2158466
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC NameN-(4-ethylphenyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCc1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)cc1
InChIInChI=1S/C20H17N3O2S/c1-3-13-6-8-14(9-7-13)21-18(24)16-11-15-19(26-16)22-17-12(2)5-4-10-23(17)20(15)25/h4-11H,3H2,1-2H3,(H,21,24)
InChIKeyWNCXJTUMKKPXIE-UHFFFAOYSA-N
XLogP4.03
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-ethylphenyl)-10-methyl-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-(4-ethylphenyl)-10-methyl-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-(4-ethylphenyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 2158466) is N-(4-ethylphenyl)-10-methyl-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-(4-ethylphenyl)-10-methyl-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-(4-ethylphenyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is CCc1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-10-methyl-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 WNCXJTUMKKPXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-3-13-6-8-14(9-7-13)21-18(24)16-11-15-19(26-16)22-17-12(2)5-4-10-23(17)20(15)25/h4-11H,3H2,1-2H3,(H,21,24).
What are the key properties of N-(4-ethylphenyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-(4-ethylphenyl)-10-methyl-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 363.44 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-10-methyl-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 2158466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).