(13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

C30H26FN3O2S — CID 73333303

IUPAC(13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCOc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccc(F)cc3)N1C2c1ccccc1OC
InChIInChI=1S/C30H26FN3O2S/c1-35-26-9-5-3-7-20(26)15-21-16-32-17-24-28(21)33-30-34(29(24)23-8-4-6-10-27(23)36-2)25(18-37-30)19-11-13-22(31)14-12-19/h3-15,18,29,32H,16-17H2,1-2H3/b21-15+
InChIKeyFVKWBAHPUAWUCW-RCCKNPSSSA-N
MW511.62 g/mol
LogP6.24
Rot. Bonds5

About (13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

(13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333303) has the molecular formula C30H26FN3O2S and a molecular weight of 511.62 g/mol. Its IUPAC name is (13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID73333303
Molecular FormulaC30H26FN3O2S
Molecular Weight511.62 g/mol
Exact Mass511.17
IUPAC Name(13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCOc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccc(F)cc3)N1C2c1ccccc1OC
InChIInChI=1S/C30H26FN3O2S/c1-35-26-9-5-3-7-20(26)15-21-16-32-17-24-28(21)33-30-34(29(24)23-8-4-6-10-27(23)36-2)25(18-37-30)19-11-13-22(31)14-12-19/h3-15,18,29,32H,16-17H2,1-2H3/b21-15+
InChIKeyFVKWBAHPUAWUCW-RCCKNPSSSA-N
XLogP6.24
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333303) is (13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.
What is the SMILES notation for (13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is COc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccc(F)cc3)N1C2c1ccccc1OC.
What is the InChIKey of (13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is FVKWBAHPUAWUCW-RCCKNPSSSA-N. The full InChI is InChI=1S/C30H26FN3O2S/c1-35-26-9-5-3-7-20(26)15-21-16-32-17-24-28(21)33-30-34(29(24)23-8-4-6-10-27(23)36-2)25(18-37-30)19-11-13-22(31)14-12-19/h3-15,18,29,32H,16-17H2,1-2H3/b21-15+.
What are the key properties of (13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 511.62 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 73333303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).