2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide

C25H25ClFN5O2S2 — CID 19640910

About 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide

2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide (PubChem CID 19640910) has the molecular formula C25H25ClFN5O2S2 and a molecular weight of 546.09 g/mol. Its IUPAC name is 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
• PubChem CID: 19640910
• Molecular Formula: C25H25ClFN5O2S2
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.11
• IUPAC Name: 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1C(C)Oc1ccc(F)cc1Cl
• InChI: InChI=1S/C25H25ClFN5O2S2/c1-3-11-32-23(15(2)34-20-10-9-16(27)12-19(20)26)30-31-25(32)35-14-22(33)29-24-18(13-28)17-7-5-4-6-8-21(17)36-24/h3,9-10,12,15H,1,4-8,11,14H2,2H3,(H,29,33)
• InChIKey: DKXKUIUQLICAHT-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	6.33
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-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?

The IUPAC name of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide (CID 19640910) is 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide.

What is the SMILES notation for 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?

The canonical SMILES for 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide is C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1C(C)Oc1ccc(F)cc1Cl.

What is the InChIKey of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?

The InChIKey is DKXKUIUQLICAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2S2/c1-3-11-32-23(15(2)34-20-10-9-16(27)12-19(20)26)30-31-25(32)35-14-22(33)29-24-18(13-28)17-7-5-4-6-8-21(17)36-24/h3,9-10,12,15H,1,4-8,11,14H2,2H3,(H,29,33).

What are the key properties of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?

2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide has a molecular weight of 546.09 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide is sourced from PubChem (CID 19640910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).