2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C24H22N4O5S2 — CID 171332230

About 2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171332230) has the molecular formula C24H22N4O5S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 171332230
• Molecular Formula: C24H22N4O5S2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.10
• IUPAC Name: 2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: C=CCc1cc(C=C(C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)cc(OC)c1OCc1ccccc1
• InChI: InChI=1S/C24H22N4O5S2/c1-4-8-18-11-17(13-20(32-2)21(18)33-15-16-9-6-5-7-10-16)12-19(14-25)22(29)26-23-27-24(28-34-23)35(3,30)31/h4-7,9-13H,1,8,15H2,2-3H3,(H,26,27,28,29)
• InChIKey: OTETXITXGRWWRU-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-phenylmethoxy-5-prop-2-enylphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of 2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 171332230) is 2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is C=CCc1cc(C=C(C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)cc(OC)c1OCc1ccccc1.

What is the InChIKey of 2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The InChIKey is OTETXITXGRWWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S2/c1-4-8-18-11-17(13-20(32-2)21(18)33-15-16-9-6-5-7-10-16)12-19(14-25)22(29)26-23-27-24(28-34-23)35(3,30)31/h4-7,9-13H,1,8,15H2,2-3H3,(H,26,27,28,29).

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

2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 510.60 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171332230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).