5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H24N2O2S — CID 73148358

IUPAC5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSCC(=O)N1CC2CC(C1)c1ccc(-c3ccccc3C)c(=O)n1C2
InChIInChI=1S/C21H24N2O2S/c1-14-5-3-4-6-17(14)18-7-8-19-16-9-15(11-23(19)21(18)25)10-22(12-16)20(24)13-26-2/h3-8,15-16H,9-13H2,1-2H3
InChIKeyHNDIKAVPSJXSRC-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.13
Rot. Bonds3

About 5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 73148358) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID73148358
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCSCC(=O)N1CC2CC(C1)c1ccc(-c3ccccc3C)c(=O)n1C2
InChIInChI=1S/C21H24N2O2S/c1-14-5-3-4-6-17(14)18-7-8-19-16-9-15(11-23(19)21(18)25)10-22(12-16)20(24)13-26-2/h3-8,15-16H,9-13H2,1-2H3
InChIKeyHNDIKAVPSJXSRC-UHFFFAOYSA-N
XLogP3.13
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-(3-methoxypropanoyl)-5-(2-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73148356
(1R,9R)-11-(2-methylsulfanylacetyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162806231
N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
CID 73133894
3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
CID 162801857
(1R,9R)-5-(2-methylphenyl)-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40724251
(1R,9S)-5-(2-methylphenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11941321
2-[2-[(1R,9S)-5-(4-methylsulfanylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
CID 11885215
2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
CID 11885171
(1R,9R)-11-(cyclohexanecarbonyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162882680
2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
CID 73133750
(1R,9S)-5-(2-methylphenyl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162808879
2-methylsulfanyl-N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
CID 11885892

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 73148358) is 5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CSCC(=O)N1CC2CC(C1)c1ccc(-c3ccccc3C)c(=O)n1C2.
What is the InChIKey of 5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is HNDIKAVPSJXSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-14-5-3-4-6-17(14)18-7-8-19-16-9-15(11-23(19)21(18)25)10-22(12-16)20(24)13-26-2/h3-8,15-16H,9-13H2,1-2H3.
What are the key properties of 5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 368.50 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 73148358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).