2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C22H20N4O6S2 — CID 171331986

About 2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171331986) has the molecular formula C22H20N4O6S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 171331986
• Molecular Formula: C22H20N4O6S2
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.08
• IUPAC Name: 2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: COc1cc(C=C(C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)ccc1OCCOc1ccccc1
• InChI: InChI=1S/C22H20N4O6S2/c1-30-19-13-15(8-9-18(19)32-11-10-31-17-6-4-3-5-7-17)12-16(14-23)20(27)24-21-25-22(26-33-21)34(2,28)29/h3-9,12-13H,10-11H2,1-2H3,(H,24,25,26,27)
• InChIKey: VGBOHAIKGVZBHW-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 140.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	2.95
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-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 171331986) is 2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)ccc1OCCOc1ccccc1.

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

The InChIKey is VGBOHAIKGVZBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6S2/c1-30-19-13-15(8-9-18(19)32-11-10-31-17-6-4-3-5-7-17)12-16(14-23)20(27)24-21-25-22(26-33-21)34(2,28)29/h3-9,12-13H,10-11H2,1-2H3,(H,24,25,26,27).

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

2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 500.56 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171331986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).