2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C25H26N4O6S2 — CID 171331996

About 2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171331996) has the molecular formula C25H26N4O6S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 171331996
• Molecular Formula: C25H26N4O6S2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.13
• IUPAC Name: 2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: CCOc1cc(C=C(C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)ccc1OCCOc1ccc(C)c(C)c1
• InChI: InChI=1S/C25H26N4O6S2/c1-5-33-22-14-18(7-9-21(22)35-11-10-34-20-8-6-16(2)17(3)12-20)13-19(15-26)23(30)27-24-28-25(29-36-24)37(4,31)32/h6-9,12-14H,5,10-11H2,1-4H3,(H,27,28,29,30)
• InChIKey: XYAKXKDZMVGSHJ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 140.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 171331996) is 2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)ccc1OCCOc1ccc(C)c(C)c1.

What is the InChIKey of 2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The InChIKey is XYAKXKDZMVGSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S2/c1-5-33-22-14-18(7-9-21(22)35-11-10-34-20-8-6-16(2)17(3)12-20)13-19(15-26)23(30)27-24-28-25(29-36-24)37(4,31)32/h6-9,12-14H,5,10-11H2,1-4H3,(H,27,28,29,30).

What are the key properties of 2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 542.64 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171331996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).