5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

C20H20ClN3O3S — CID 175640941

IUPAC5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
SMILESCN1CC(=O)N(C)c2sc3c(c2C1=O)CCN(C(=O)Cc1ccc(Cl)cc1)C3
InChIInChI=1S/C20H20ClN3O3S/c1-22-11-17(26)23(2)20-18(19(22)27)14-7-8-24(10-15(14)28-20)16(25)9-12-3-5-13(21)6-4-12/h3-6H,7-11H2,1-2H3
InChIKeySMSLKIPWPVUAIS-UHFFFAOYSA-N
MW417.92 g/mol
LogP2.58
Rot. Bonds2

About 5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (PubChem CID 175640941) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
PubChem CID175640941
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
SMILESCN1CC(=O)N(C)c2sc3c(c2C1=O)CCN(C(=O)Cc1ccc(Cl)cc1)C3
InChIInChI=1S/C20H20ClN3O3S/c1-22-11-17(26)23(2)20-18(19(22)27)14-7-8-24(10-15(14)28-20)16(25)9-12-3-5-13(21)6-4-12/h3-6H,7-11H2,1-2H3
InChIKeySMSLKIPWPVUAIS-UHFFFAOYSA-N
XLogP2.58
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione with MolForge

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Related Compounds

5-[2-(3-methoxyphenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176506156
10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176507010
1-[2-(4-chlorophenyl)acetyl]pyrrolidin-3-one
CID 112536046
10-(2-hydroxyethyl)-13-methyl-5-(thiophene-2-carbonyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176501869
5-(2-ethylbutanoyl)-10-(2-hydroxyethyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176502628
10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176502582
1-tert-butyl-4-[2-(4-chlorophenyl)acetyl]piperazin-2-one
CID 110873659
5-(1-ethylpyrazol-4-yl)sulfonyl-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 175643637
10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 175643933
5-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-ethyl-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176507103
5-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-10-ethyl-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176504460
10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176501941

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The IUPAC name of 5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (CID 175640941) is 5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.
What is the SMILES notation for 5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The canonical SMILES for 5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is CN1CC(=O)N(C)c2sc3c(c2C1=O)CCN(C(=O)Cc1ccc(Cl)cc1)C3.
What is the InChIKey of 5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The InChIKey is SMSLKIPWPVUAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-22-11-17(26)23(2)20-18(19(22)27)14-7-8-24(10-15(14)28-20)16(25)9-12-3-5-13(21)6-4-12/h3-6H,7-11H2,1-2H3.
What are the key properties of 5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione has a molecular weight of 417.92 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is sourced from PubChem (CID 175640941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).