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

C24H24N4O4S2 — CID 171331898

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

2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171331898) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 171331898
• Molecular Formula: C24H24N4O4S2
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.12
• IUPAC Name: 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: CCOc1cc(C=C(C#N)C(=O)Nc2nc(SC)ns2)ccc1OCCOc1ccccc1C
• InChI: InChI=1S/C24H24N4O4S2/c1-4-30-21-14-17(13-18(15-25)22(29)26-23-27-24(33-3)28-34-23)9-10-20(21)32-12-11-31-19-8-6-5-7-16(19)2/h5-10,13-14H,4,11-12H2,1-3H3,(H,26,27,28,29)
• InChIKey: WQGJPTAIATUJTQ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 171331898) is 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2nc(SC)ns2)ccc1OCCOc1ccccc1C.

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

The InChIKey is WQGJPTAIATUJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-4-30-21-14-17(13-18(15-25)22(29)26-23-27-24(33-3)28-34-23)9-10-20(21)32-12-11-31-19-8-6-5-7-16(19)2/h5-10,13-14H,4,11-12H2,1-3H3,(H,26,27,28,29).

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

2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 496.61 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171331898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).