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

C31H29N3O3S — CID 73333501

IUPAC(13E)-8-(2-methoxyphenyl)-6-(4-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCOc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4OC)C(c4ccccc4OC)N23)cc1
InChIInChI=1S/C31H29N3O3S/c1-35-23-14-12-20(13-15-23)26-19-38-31-33-29-22(16-21-8-4-6-10-27(21)36-2)17-32-18-25(29)30(34(26)31)24-9-5-7-11-28(24)37-3/h4-16,19,30,32H,17-18H2,1-3H3/b22-16+
InChIKeyFPOSITSESXWBAH-CJLVFECKSA-N
MW523.66 g/mol
LogP6.11
Rot. Bonds6

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

(13E)-8-(2-methoxyphenyl)-6-(4-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333501) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is (13E)-8-(2-methoxyphenyl)-6-(4-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)-8-(2-methoxyphenyl)-6-(4-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID73333501
Molecular FormulaC31H29N3O3S
Molecular Weight523.66 g/mol
Exact Mass523.19
IUPAC Name(13E)-8-(2-methoxyphenyl)-6-(4-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCOc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4OC)C(c4ccccc4OC)N23)cc1
InChIInChI=1S/C31H29N3O3S/c1-35-23-14-12-20(13-15-23)26-19-38-31-33-29-22(16-21-8-4-6-10-27(21)36-2)17-32-18-25(29)30(34(26)31)24-9-5-7-11-28(24)37-3/h4-16,19,30,32H,17-18H2,1-3H3/b22-16+
InChIKeyFPOSITSESXWBAH-CJLVFECKSA-N
XLogP6.11
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (13E)-8-(2-methoxyphenyl)-6-(4-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)-8-(2-methoxyphenyl)-6-(4-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333501) is (13E)-8-(2-methoxyphenyl)-6-(4-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)-8-(2-methoxyphenyl)-6-(4-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)-8-(2-methoxyphenyl)-6-(4-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is COc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4OC)C(c4ccccc4OC)N23)cc1.
What is the InChIKey of (13E)-8-(2-methoxyphenyl)-6-(4-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 FPOSITSESXWBAH-CJLVFECKSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-35-23-14-12-20(13-15-23)26-19-38-31-33-29-22(16-21-8-4-6-10-27(21)36-2)17-32-18-25(29)30(34(26)31)24-9-5-7-11-28(24)37-3/h4-16,19,30,32H,17-18H2,1-3H3/b22-16+.
What are the key properties of (13E)-8-(2-methoxyphenyl)-6-(4-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13E)-8-(2-methoxyphenyl)-6-(4-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 523.66 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-8-(2-methoxyphenyl)-6-(4-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 73333501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).