4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile

C24H24N4OS — CID 126206070

About 4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile

4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile (PubChem CID 126206070) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile
• PubChem CID: 126206070
• Molecular Formula: C24H24N4OS
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.17
• IUPAC Name: 4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile
• SMILES: COc1ccc(-n2c(C)cc(C=Nc3sc4c(c3C#N)C3CCN4CC3)c2C)cc1
• InChI: InChI=1S/C24H24N4OS/c1-15-12-18(16(2)28(15)19-4-6-20(29-3)7-5-19)14-26-23-21(13-25)22-17-8-10-27(11-9-17)24(22)30-23/h4-7,12,14,17H,8-11H2,1-3H3
• InChIKey: FDWJFBQRWBHVMW-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 53.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile?

The IUPAC name of 4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile (CID 126206070) is 4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile.

What is the SMILES notation for 4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile?

The canonical SMILES for 4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile is COc1ccc(-n2c(C)cc(C=Nc3sc4c(c3C#N)C3CCN4CC3)c2C)cc1.

What is the InChIKey of 4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile?

The InChIKey is FDWJFBQRWBHVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-15-12-18(16(2)28(15)19-4-6-20(29-3)7-5-19)14-26-23-21(13-25)22-17-8-10-27(11-9-17)24(22)30-23/h4-7,12,14,17H,8-11H2,1-3H3.

What are the key properties of 4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile?

4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile has a molecular weight of 416.55 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile is sourced from PubChem (CID 126206070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).