N-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C19H19N3O2S — CID 22520930

IUPACN-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCCc1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1
InChIInChI=1S/C19H19N3O2S/c1-3-12-6-4-7-13(10-12)20-17(23)16-11(2)15-18(25-16)21-14-8-5-9-22(14)19(15)24/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,20,23)
InChIKeyGHJDOHMBYMBIGD-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.53
Rot. Bonds3

About N-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

N-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 22520930) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
PubChem CID22520930
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCCc1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1
InChIInChI=1S/C19H19N3O2S/c1-3-12-6-4-7-13(10-12)20-17(23)16-11(2)15-18(25-16)21-14-8-5-9-22(14)19(15)24/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,20,23)
InChIKeyGHJDOHMBYMBIGD-UHFFFAOYSA-N
XLogP3.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of N-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 22520930) is N-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for N-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for N-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is CCc1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1.
What is the InChIKey of N-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is GHJDOHMBYMBIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-3-12-6-4-7-13(10-12)20-17(23)16-11(2)15-18(25-16)21-14-8-5-9-22(14)19(15)24/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,20,23).
What are the key properties of N-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
N-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 353.45 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 22520930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).