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

C24H26ClN5O2S2 — CID 17302485

About 2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-methyl-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-(4-chloro-2-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide (PubChem CID 17302485) has the molecular formula C24H26ClN5O2S2 and a molecular weight of 516.09 g/mol. Its IUPAC name is 2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-methyl-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-(4-chloro-2-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
• PubChem CID: 17302485
• Molecular Formula: C24H26ClN5O2S2
• Molecular Weight: 516.09 g/mol
• Exact Mass: 515.12
• IUPAC Name: 2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
• SMILES: Cc1cc(Cl)ccc1OC(C)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1C
• InChI: InChI=1S/C24H26ClN5O2S2/c1-14-11-16(25)9-10-19(14)32-15(2)22-28-29-24(30(22)3)33-13-21(31)27-23-18(12-26)17-7-5-4-6-8-20(17)34-23/h9-11,15H,4-8,13H2,1-3H3,(H,27,31)
• InChIKey: ISKLZTGAOCZYME-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.09
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-methyl-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-(4-chloro-2-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide (CID 17302485) is 2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-methyl-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-(4-chloro-2-methylphenoxy)ethyl]-4-methyl-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-(4-chloro-2-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide is Cc1cc(Cl)ccc1OC(C)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1C.

What is the InChIKey of 2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-methyl-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 ISKLZTGAOCZYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2S2/c1-14-11-16(25)9-10-19(14)32-15(2)22-28-29-24(30(22)3)33-13-21(31)27-23-18(12-26)17-7-5-4-6-8-20(17)34-23/h9-11,15H,4-8,13H2,1-3H3,(H,27,31).

What are the key properties of 2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-methyl-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-(4-chloro-2-methylphenoxy)ethyl]-4-methyl-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 516.09 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-methyl-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 17302485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).