3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H23ClN2O2S — CID 78525079

IUPAC3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSCC(=O)N1CC2CC(C1)c1c(C=Cc3ccc(Cl)cc3)ccc(=O)n1C2
InChIInChI=1S/C22H23ClN2O2S/c1-28-14-21(27)24-11-16-10-18(13-24)22-17(6-9-20(26)25(22)12-16)5-2-15-3-7-19(23)8-4-15/h2-9,16,18H,10-14H2,1H3
InChIKeyKUOZRCZJIMZQNK-UHFFFAOYSA-N
MW414.96 g/mol
LogP3.98
Rot. Bonds4

About 3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78525079) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID78525079
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSCC(=O)N1CC2CC(C1)c1c(C=Cc3ccc(Cl)cc3)ccc(=O)n1C2
InChIInChI=1S/C22H23ClN2O2S/c1-28-14-21(27)24-11-16-10-18(13-24)22-17(6-9-20(26)25(22)12-16)5-2-15-3-7-19(23)8-4-15/h2-9,16,18H,10-14H2,1H3
InChIKeyKUOZRCZJIMZQNK-UHFFFAOYSA-N
XLogP3.98
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7687213
3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74579336
11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78525081
3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74693886
(1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7686475
(1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 7143916
(1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7663744
(1R,9R)-3-(4-chlorophenyl)-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 7144139
(1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11911749
(1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99993018
(1R,9S)-3-(4-chlorophenyl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144124
(1R,9R)-3-(4-chlorophenyl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162807885

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78525079) is 3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CSCC(=O)N1CC2CC(C1)c1c(C=Cc3ccc(Cl)cc3)ccc(=O)n1C2.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KUOZRCZJIMZQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-28-14-21(27)24-11-16-10-18(13-24)22-17(6-9-20(26)25(22)12-16)5-2-15-3-7-19(23)8-4-15/h2-9,16,18H,10-14H2,1H3.
What are the key properties of 3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 414.96 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78525079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).