(13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

C28H31N3O4S — CID 56969698

IUPAC(13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCCN1CC2=C(N=C3SC=CN3C2c2ccc(OC)c(OC)c2)/C(=C/c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C28H31N3O4S/c1-6-30-16-20(13-18-7-9-22(32-2)24(14-18)34-4)26-21(17-30)27(31-11-12-36-28(31)29-26)19-8-10-23(33-3)25(15-19)35-5/h7-15,27H,6,16-17H2,1-5H3/b20-13+
InChIKeyXRLXAIBHEHFVBX-DEDYPNTBSA-N
MW505.64 g/mol
LogP5.32
Rot. Bonds7

About (13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

(13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 56969698) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is (13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID56969698
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name(13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCCN1CC2=C(N=C3SC=CN3C2c2ccc(OC)c(OC)c2)/C(=C/c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C28H31N3O4S/c1-6-30-16-20(13-18-7-9-22(32-2)24(14-18)34-4)26-21(17-30)27(31-11-12-36-28(31)29-26)19-8-10-23(33-3)25(15-19)35-5/h7-15,27H,6,16-17H2,1-5H3/b20-13+
InChIKeyXRLXAIBHEHFVBX-DEDYPNTBSA-N
XLogP5.32
TPSA55.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,4-Dimethoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrobromide
CID 23724178
7-(3,4-dimethoxyphenyl)-5,7-dihydro-6H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-9(10H)-one
CID 661176
7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2407054
(2Z)-3-benzyl-2-{[2-(3,4-dimethoxyphenyl)ethyl]imino}-1,3-thiazolidin-4-one
CID 6620582
2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 162643613
(9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969250
(13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 56969696
(13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-6-methyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 56969699
11-(2,3-Dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 2930149
5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide
CID 54577613
(9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969246
(9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969247

Frequently Asked Questions

What is the IUPAC name of (13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 56969698) is (13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-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-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is CCN1CC2=C(N=C3SC=CN3C2c2ccc(OC)c(OC)c2)/C(=C/c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of (13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is XRLXAIBHEHFVBX-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-6-30-16-20(13-18-7-9-22(32-2)24(14-18)34-4)26-21(17-30)27(31-11-12-36-28(31)29-26)19-8-10-23(33-3)25(15-19)35-5/h7-15,27H,6,16-17H2,1-5H3/b20-13+.
What are the key properties of (13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 505.64 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-8-(3,4-dimethoxyphenyl)-13-[(3,4-dimethoxyphenyl)methylidene]-11-ethyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 56969698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).