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

C30H26N2O3S — CID 23944710

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

11-(2,5-dimethoxyphenyl)-14-[(4-methylphenyl)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 23944710) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 11-(2,5-dimethoxyphenyl)-14-[(4-methylphenyl)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-(2,5-dimethoxyphenyl)-14-[(4-methylphenyl)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: 23944710
• Molecular Formula: C30H26N2O3S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.17
• IUPAC Name: 11-(2,5-dimethoxyphenyl)-14-[(4-methylphenyl)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(OC)c(C2C3=C(N=c4sc(=Cc5ccc(C)cc5)c(=O)n42)c2ccccc2CC3)c1
• InChI: InChI=1S/C30H26N2O3S/c1-18-8-10-19(11-9-18)16-26-29(33)32-28(24-17-21(34-2)13-15-25(24)35-3)23-14-12-20-6-4-5-7-22(20)27(23)31-30(32)36-26/h4-11,13,15-17,28H,12,14H2,1-3H3
• InChIKey: MACXQUMDFODPSL-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-(2,5-dimethoxyphenyl)-14-[(4-methylphenyl)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-(2,5-dimethoxyphenyl)-14-[(4-methylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23944710) is 11-(2,5-dimethoxyphenyl)-14-[(4-methylphenyl)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-(2,5-dimethoxyphenyl)-14-[(4-methylphenyl)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-(2,5-dimethoxyphenyl)-14-[(4-methylphenyl)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(OC)c(C2C3=C(N=c4sc(=Cc5ccc(C)cc5)c(=O)n42)c2ccccc2CC3)c1.

What is the InChIKey of 11-(2,5-dimethoxyphenyl)-14-[(4-methylphenyl)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 MACXQUMDFODPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-18-8-10-19(11-9-18)16-26-29(33)32-28(24-17-21(34-2)13-15-25(24)35-3)23-14-12-20-6-4-5-7-22(20)27(23)31-30(32)36-26/h4-11,13,15-17,28H,12,14H2,1-3H3.

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

11-(2,5-dimethoxyphenyl)-14-[(4-methylphenyl)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 494.62 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,5-dimethoxyphenyl)-14-[(4-methylphenyl)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 23944710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).