8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

C24H20N4O3S — CID 53074628

IUPAC8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCCc1ccc(Cn2c(=O)c3sccc3n3c(=O)n(CC(=O)c4ccccc4)nc23)cc1
InChIInChI=1S/C24H20N4O3S/c1-2-16-8-10-17(11-9-16)14-26-22(30)21-19(12-13-32-21)28-23(26)25-27(24(28)31)15-20(29)18-6-4-3-5-7-18/h3-13H,2,14-15H2,1H3
InChIKeyRAOHLPSTUGMPRC-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.37
Rot. Bonds6

About 8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (PubChem CID 53074628) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.

Molecular Properties

Compound Name8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
PubChem CID53074628
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCCc1ccc(Cn2c(=O)c3sccc3n3c(=O)n(CC(=O)c4ccccc4)nc23)cc1
InChIInChI=1S/C24H20N4O3S/c1-2-16-8-10-17(11-9-16)14-26-22(30)21-19(12-13-32-21)28-23(26)25-27(24(28)31)15-20(29)18-6-4-3-5-7-18/h3-13H,2,14-15H2,1H3
InChIKeyRAOHLPSTUGMPRC-UHFFFAOYSA-N
XLogP3.37
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione with MolForge

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

Launch Full Analysis

Related Compounds

11-[(4-bromophenyl)methyl]-8-[(4-ethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074570
11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074635
8-[(4-ethylphenyl)methyl]-11-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074572
11-[2-(4-methylphenyl)-2-oxoethyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074704
8-butyl-11-[2-(3-methoxyphenyl)-2-oxoethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074693
11-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-8-(2-phenylethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074665
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-methyl-N-phenylacetamide
CID 53199447
2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058723
11-[(2-chlorophenyl)methyl]-8-[(4-propoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074589
N-tert-butyl-2-[7,12-dioxo-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199516
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-ethylphenyl)acetamide
CID 53199398
11-[(3-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074542

Frequently Asked Questions

What is the IUPAC name of 8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The IUPAC name of 8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (CID 53074628) is 8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.
What is the SMILES notation for 8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The canonical SMILES for 8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is CCc1ccc(Cn2c(=O)c3sccc3n3c(=O)n(CC(=O)c4ccccc4)nc23)cc1.
What is the InChIKey of 8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The InChIKey is RAOHLPSTUGMPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-2-16-8-10-17(11-9-16)14-26-22(30)21-19(12-13-32-21)28-23(26)25-27(24(28)31)15-20(29)18-6-4-3-5-7-18/h3-13H,2,14-15H2,1H3.
What are the key properties of 8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione has a molecular weight of 444.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is sourced from PubChem (CID 53074628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).