N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide

C21H18N4O3S — CID 50833996

IUPACN-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
SMILESCCc1nc2c(sc3ncccc32)c(=O)n1CC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C21H18N4O3S/c1-3-16-24-18-15-8-5-9-22-20(15)29-19(18)21(28)25(16)11-17(27)23-14-7-4-6-13(10-14)12(2)26/h4-10H,3,11H2,1-2H3,(H,23,27)
InChIKeyGHLIENIEZFYURG-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.41
Rot. Bonds5

About N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide

N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide (PubChem CID 50833996) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
PubChem CID50833996
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
SMILESCCc1nc2c(sc3ncccc32)c(=O)n1CC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C21H18N4O3S/c1-3-16-24-18-15-8-5-9-22-20(15)29-19(18)21(28)25(16)11-17(27)23-14-7-4-6-13(10-14)12(2)26/h4-10H,3,11H2,1-2H3,(H,23,27)
InChIKeyGHLIENIEZFYURG-UHFFFAOYSA-N
XLogP3.41
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 94091578
N-(4-fluorophenyl)-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834023
N-(3-bromophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50761013
N-(3-methylsulfanylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50807178
N-(3-chlorophenyl)-2-(5-ethyl-7-oxo-3-pyridin-4-yl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 53148096
1-[3-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenyl]ethanone
CID 110435109
N-(2-methoxy-5-methylphenyl)-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834191
2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-ethylphenyl)acetamide
CID 95071752
N-(3,5-dimethylphenyl)-2-(5-ethyl-7-oxo-3-pyridin-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 171146110
N-(2,4-dimethoxyphenyl)-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833878
N-(4-acetylphenyl)-2-(2-ethyl-4-oxoquinazolin-3-yl)acetamide
CID 859989
N-(3-acetylphenyl)-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486220

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide (CID 50833996) is N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide is CCc1nc2c(sc3ncccc32)c(=O)n1CC(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
The InChIKey is GHLIENIEZFYURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-3-16-24-18-15-8-5-9-22-20(15)29-19(18)21(28)25(16)11-17(27)23-14-7-4-6-13(10-14)12(2)26/h4-10H,3,11H2,1-2H3,(H,23,27).
What are the key properties of N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide has a molecular weight of 406.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-(4-ethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide is sourced from PubChem (CID 50833996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).