4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile

C24H22ClN3OS — CID 139477306

About 4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile

4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (PubChem CID 139477306) has the molecular formula C24H22ClN3OS and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
• PubChem CID: 139477306
• Molecular Formula: C24H22ClN3OS
• Molecular Weight: 435.98 g/mol
• Exact Mass: 435.12
• IUPAC Name: 4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
• SMILES: N#CC1=CCC(/C=C2\CN(SCCCCl)C/C(=C\c3ccc(C#N)cc3)C2=O)C=C1
• InChI: InChI=1S/C24H22ClN3OS/c25-10-1-11-30-28-16-22(12-18-2-6-20(14-26)7-3-18)24(29)23(17-28)13-19-4-8-21(15-27)9-5-19/h2-4,6-9,12-13,19H,1,5,10-11,16-17H2/b22-12+,23-13+
• InChIKey: AXNLTDTXWQHIBY-FWSOMWAYSA-N
• XLogP: 5.06
• TPSA: 67.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.98
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?

The IUPAC name of 4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (CID 139477306) is 4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

What is the SMILES notation for 4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?

The canonical SMILES for 4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is N#CC1=CCC(/C=C2\CN(SCCCCl)C/C(=C\c3ccc(C#N)cc3)C2=O)C=C1.

What is the InChIKey of 4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?

The InChIKey is AXNLTDTXWQHIBY-FWSOMWAYSA-N. The full InChI is InChI=1S/C24H22ClN3OS/c25-10-1-11-30-28-16-22(12-18-2-6-20(14-26)7-3-18)24(29)23(17-28)13-19-4-8-21(15-27)9-5-19/h2-4,6-9,12-13,19H,1,5,10-11,16-17H2/b22-12+,23-13+.

What are the key properties of 4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?

4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 435.98 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 139477306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).