2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C24H24ClN5O2S2 — CID 19631999

About 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 19631999) has the molecular formula C24H24ClN5O2S2 and a molecular weight of 514.08 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• PubChem CID: 19631999
• Molecular Formula: C24H24ClN5O2S2
• Molecular Weight: 514.08 g/mol
• Exact Mass: 513.11
• IUPAC Name: 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• SMILES: C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCC(C)C2
• InChI: InChI=1S/C24H24ClN5O2S2/c1-3-10-30-21(13-32-19-7-5-4-6-18(19)25)28-29-24(30)33-14-22(31)27-23-17(12-26)16-9-8-15(2)11-20(16)34-23/h3-7,15H,1,8-11,13-14H2,2H3,(H,27,31)
• InChIKey: FMZWKVVDYWBKCZ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.08
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 19631999) is 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

What is the SMILES notation for 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCC(C)C2.

What is the InChIKey of 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The InChIKey is FMZWKVVDYWBKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2S2/c1-3-10-30-21(13-32-19-7-5-4-6-18(19)25)28-29-24(30)33-14-22(31)27-23-17(12-26)16-9-8-15(2)11-20(16)34-23/h3-7,15H,1,8-11,13-14H2,2H3,(H,27,31).

What are the key properties of 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 514.08 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 19631999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).