7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C20H21NOS2 — CID 102134746

IUPAC7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCOc1ccc(-n2c3ccsc3c3sccc32)cc1
InChIInChI=1S/C20H21NOS2/c1-2-3-4-5-12-22-16-8-6-15(7-9-16)21-17-10-13-23-19(17)20-18(21)11-14-24-20/h6-11,13-14H,2-5,12H2,1H3
InChIKeyMELOLTYUTXWMAG-UHFFFAOYSA-N
MW355.53 g/mol
LogP6.87
Rot. Bonds7

About 7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 102134746) has the molecular formula C20H21NOS2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID102134746
Molecular FormulaC20H21NOS2
Molecular Weight355.53 g/mol
Exact Mass355.11
IUPAC Name7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCOc1ccc(-n2c3ccsc3c3sccc32)cc1
InChIInChI=1S/C20H21NOS2/c1-2-3-4-5-12-22-16-8-6-15(7-9-16)21-17-10-13-23-19(17)20-18(21)11-14-24-20/h6-11,13-14H,2-5,12H2,1H3
InChIKeyMELOLTYUTXWMAG-UHFFFAOYSA-N
XLogP6.87
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-Methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole
CID 46885193
2-[[5-[7-Tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 118713194
1-(4-Methoxyphenyl)-5-phenyl-2,3-bis(2-thienyl)pyrrole
CID 395531
7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine
CID 90966685
N,N'-di(p-anisyl)bis(thienopyrrolo)thiophene
CID 101583428
4,5,9,10-Tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102298180
4-Methyl-6-phenyl-5-(4-phenylmethoxyphenyl)thieno[2,3-c]pyrrole
CID 178251604
1-(4-Methoxyphenyl)-2,5-dithiophen-2-ylpyrrole
CID 86204778
2-[5-[1-(4-Hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 11295148
1-(4-Hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole
CID 11338758
1-(4-Methoxylphenyl)-2-[5-(2,2-dicyanoethenyl)-2-thienyl]-5-(2-thienyl)pyrrole
CID 18329401
1-(2-Hexoxyphenyl)-2,5-dithiophen-2-ylpyrrole
CID 22111929

Frequently Asked Questions

What is the IUPAC name of 7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 102134746) is 7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCOc1ccc(-n2c3ccsc3c3sccc32)cc1.
What is the InChIKey of 7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is MELOLTYUTXWMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS2/c1-2-3-4-5-12-22-16-8-6-15(7-9-16)21-17-10-13-23-19(17)20-18(21)11-14-24-20/h6-11,13-14H,2-5,12H2,1H3.
What are the key properties of 7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 355.53 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 102134746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).