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

C29H25N3OS — CID 73333499

IUPAC(13E)-13-benzylidene-6-(4-methoxyphenyl)-8-phenyl-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\c4ccccc4)C(c4ccccc4)N23)cc1
InChIInChI=1S/C29H25N3OS/c1-33-24-14-12-21(13-15-24)26-19-34-29-31-27-23(16-20-8-4-2-5-9-20)17-30-18-25(27)28(32(26)29)22-10-6-3-7-11-22/h2-16,19,28,30H,17-18H2,1H3/b23-16+
InChIKeyLESNVGHCGIMYEU-XQNSMLJCSA-N
MW463.61 g/mol
LogP6.09
Rot. Bonds4

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

(13E)-13-benzylidene-6-(4-methoxyphenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333499) has the molecular formula C29H25N3OS and a molecular weight of 463.61 g/mol. Its IUPAC name is (13E)-13-benzylidene-6-(4-methoxyphenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(13E)-13-benzylidene-6-(4-methoxyphenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID73333499
Molecular FormulaC29H25N3OS
Molecular Weight463.61 g/mol
Exact Mass463.17
IUPAC Name(13E)-13-benzylidene-6-(4-methoxyphenyl)-8-phenyl-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\c4ccccc4)C(c4ccccc4)N23)cc1
InChIInChI=1S/C29H25N3OS/c1-33-24-14-12-21(13-15-24)26-19-34-29-31-27-23(16-20-8-4-2-5-9-20)17-30-18-25(27)28(32(26)29)22-10-6-3-7-11-22/h2-16,19,28,30H,17-18H2,1H3/b23-16+
InChIKeyLESNVGHCGIMYEU-XQNSMLJCSA-N
XLogP6.09
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.61
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (13E)-13-benzylidene-6-(4-methoxyphenyl)-8-phenyl-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)-13-benzylidene-6-(4-methoxyphenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (13E)-13-benzylidene-6-(4-methoxyphenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333499) is (13E)-13-benzylidene-6-(4-methoxyphenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.
What is the SMILES notation for (13E)-13-benzylidene-6-(4-methoxyphenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (13E)-13-benzylidene-6-(4-methoxyphenyl)-8-phenyl-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\c4ccccc4)C(c4ccccc4)N23)cc1.
What is the InChIKey of (13E)-13-benzylidene-6-(4-methoxyphenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is LESNVGHCGIMYEU-XQNSMLJCSA-N. The full InChI is InChI=1S/C29H25N3OS/c1-33-24-14-12-21(13-15-24)26-19-34-29-31-27-23(16-20-8-4-2-5-9-20)17-30-18-25(27)28(32(26)29)22-10-6-3-7-11-22/h2-16,19,28,30H,17-18H2,1H3/b23-16+.
What are the key properties of (13E)-13-benzylidene-6-(4-methoxyphenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13E)-13-benzylidene-6-(4-methoxyphenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 463.61 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-13-benzylidene-6-(4-methoxyphenyl)-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 73333499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).