2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C18H16N2OS — CID 22266699

IUPAC2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCSc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1
InChIInChI=1S/C18H16N2OS/c1-22-12-7-5-11(6-8-12)17-13-9-10-19-18(21)14-3-2-4-15(20-17)16(13)14/h2-8,20H,9-10H2,1H3,(H,19,21)
InChIKeyMRDWIBPBWIAABA-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.84
Rot. Bonds2

About 2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 22266699) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID22266699
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCSc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1
InChIInChI=1S/C18H16N2OS/c1-22-12-7-5-11(6-8-12)17-13-9-10-19-18(21)14-3-2-4-15(20-17)16(13)14/h2-8,20H,9-10H2,1H3,(H,19,21)
InChIKeyMRDWIBPBWIAABA-UHFFFAOYSA-N
XLogP3.84
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 22266697
2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid
CID 138741061
3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
CID 59060733
2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 142007226
2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 154675798
2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione
CID 11832752
2-(4-chlorophenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9-thione
CID 142007218
2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[cd]indol-5-one
CID 19348142
1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide
CID 163836386
2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine
CID 142007208
5-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 95730850
dimethyl-[[3-(7-oxo-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl)phenyl]methyl]azanium
CID 163819449

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 22266699) is 2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CSc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is MRDWIBPBWIAABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-22-12-7-5-11(6-8-12)17-13-9-10-19-18(21)14-3-2-4-15(20-17)16(13)14/h2-8,20H,9-10H2,1H3,(H,19,21).
What are the key properties of 2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 308.41 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 22266699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).