11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C31H28N2O5S — CID 5093167

About 11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 5093167) has the molecular formula C31H28N2O5S and a molecular weight of 540.64 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: 11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 5093167
• Molecular Formula: C31H28N2O5S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.17
• IUPAC Name: 11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1ccc(C2C3=C(N=c4sc(=Cc5cc(OC)c(OC)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1
• InChI: InChI=1S/C31H28N2O5S/c1-35-21-12-9-20(10-13-21)28-23-14-11-19-7-5-6-8-22(19)27(23)32-31-33(28)30(34)26(39-31)17-18-15-24(36-2)29(38-4)25(16-18)37-3/h5-10,12-13,15-17,28H,11,14H2,1-4H3
• InChIKey: VZUVAYHKJSQWHV-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 71.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of 11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 5093167) is 11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for 11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for 11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccc(C2C3=C(N=c4sc(=Cc5cc(OC)c(OC)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1.

What is the InChIKey of 11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is VZUVAYHKJSQWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S/c1-35-21-12-9-20(10-13-21)28-23-14-11-19-7-5-6-8-22(19)27(23)32-31-33(28)30(34)26(39-31)17-18-15-24(36-2)29(38-4)25(16-18)37-3/h5-10,12-13,15-17,28H,11,14H2,1-4H3.

What are the key properties of 11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 540.64 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 5093167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).