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

C30H27N3O2S — CID 73333203

IUPAC(13E)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCOc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccccc3)N1C2c1ccccc1OC
InChIInChI=1S/C30H27N3O2S/c1-34-26-14-8-6-12-21(26)16-22-17-31-18-24-28(22)32-30-33(25(19-36-30)20-10-4-3-5-11-20)29(24)23-13-7-9-15-27(23)35-2/h3-16,19,29,31H,17-18H2,1-2H3/b22-16+
InChIKeyUVPDOOCKENGVQL-CJLVFECKSA-N
MW493.63 g/mol
LogP6.10
Rot. Bonds5

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

(13E)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333203) has the molecular formula C30H27N3O2S and a molecular weight of 493.63 g/mol. Its IUPAC name is (13E)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-6-phenyl-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)-13-[(2-methoxyphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID73333203
Molecular FormulaC30H27N3O2S
Molecular Weight493.63 g/mol
Exact Mass493.18
IUPAC Name(13E)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCOc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccccc3)N1C2c1ccccc1OC
InChIInChI=1S/C30H27N3O2S/c1-34-26-14-8-6-12-21(26)16-22-17-31-18-24-28(22)32-30-33(25(19-36-30)20-10-4-3-5-11-20)29(24)23-13-7-9-15-27(23)35-2/h3-16,19,29,31H,17-18H2,1-2H3/b22-16+
InChIKeyUVPDOOCKENGVQL-CJLVFECKSA-N
XLogP6.10
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (13E)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-6-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)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-6-phenyl-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)-13-[(2-methoxyphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333203) is (13E)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-6-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)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-6-phenyl-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)-13-[(2-methoxyphenyl)methylidene]-6-phenyl-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(c3ccccc3)N1C2c1ccccc1OC.
What is the InChIKey of (13E)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is UVPDOOCKENGVQL-CJLVFECKSA-N. The full InChI is InChI=1S/C30H27N3O2S/c1-34-26-14-8-6-12-21(26)16-22-17-31-18-24-28(22)32-30-33(25(19-36-30)20-10-4-3-5-11-20)29(24)23-13-7-9-15-27(23)35-2/h3-16,19,29,31H,17-18H2,1-2H3/b22-16+.
What are the key properties of (13E)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13E)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 493.63 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 73333203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).