2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C25H26N4O6S2 — CID 171332869

About 2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171332869) has the molecular formula C25H26N4O6S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 171332869
• Molecular Formula: C25H26N4O6S2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.13
• IUPAC Name: 2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCOc1cc(C=C(C#N)C(=O)Nc2nnc(S(=O)(=O)CC)s2)ccc1OCCOc1cccc(C)c1
• InChI: InChI=1S/C25H26N4O6S2/c1-4-33-22-15-18(9-10-21(22)35-12-11-34-20-8-6-7-17(3)13-20)14-19(16-26)23(30)27-24-28-29-25(36-24)37(31,32)5-2/h6-10,13-15H,4-5,11-12H2,1-3H3,(H,27,28,30)
• InChIKey: GRLDKIAHWKCKBQ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 140.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.04
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'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171332869) is 2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2nnc(S(=O)(=O)CC)s2)ccc1OCCOc1cccc(C)c1.

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

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

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

2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 542.64 g/mol, XLogP of 4.04, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171332869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).