2-cyano-3-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C22H23N5O5S2 — CID 171332452

About 2-cyano-3-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

2-cyano-3-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171332452) has the molecular formula C22H23N5O5S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-cyano-3-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 171332452
• Molecular Formula: C22H23N5O5S2
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.11
• IUPAC Name: 2-cyano-3-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: CCS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2cc(C)n(-c3ccc(OC)cc3OC)c2C)n1
• InChI: InChI=1S/C22H23N5O5S2/c1-6-34(29,30)22-25-21(33-26-22)24-20(28)16(12-23)10-15-9-13(2)27(14(15)3)18-8-7-17(31-4)11-19(18)32-5/h7-11H,6H2,1-5H3,(H,24,25,26,28)
• InChIKey: CVZPWEBLGNROPP-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 136.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 171332452) is 2-cyano-3-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CCS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2cc(C)n(-c3ccc(OC)cc3OC)c2C)n1.

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

The InChIKey is CVZPWEBLGNROPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S2/c1-6-34(29,30)22-25-21(33-26-22)24-20(28)16(12-23)10-15-9-13(2)27(14(15)3)18-8-7-17(31-4)11-19(18)32-5/h7-11H,6H2,1-5H3,(H,24,25,26,28).

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

2-cyano-3-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 501.59 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171332452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).