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

C22H23N5O4S2 — CID 171332989

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

2-cyano-3-[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171332989) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-cyano-3-[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 171332989
• Molecular Formula: C22H23N5O4S2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.12
• IUPAC Name: 2-cyano-3-[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCOc1ccccc1-n1c(C)cc(C=C(C#N)C(=O)Nc2nnc(S(=O)(=O)CC)s2)c1C
• InChI: InChI=1S/C22H23N5O4S2/c1-5-31-19-10-8-7-9-18(19)27-14(3)11-16(15(27)4)12-17(13-23)20(28)24-21-25-26-22(32-21)33(29,30)6-2/h7-12H,5-6H2,1-4H3,(H,24,25,28)
• InChIKey: ZZBYAFYFSSHLPV-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 126.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'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-[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171332989) is 2-cyano-3-[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCOc1ccccc1-n1c(C)cc(C=C(C#N)C(=O)Nc2nnc(S(=O)(=O)CC)s2)c1C.

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

The InChIKey is ZZBYAFYFSSHLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-5-31-19-10-8-7-9-18(19)27-14(3)11-16(15(27)4)12-17(13-23)20(28)24-21-25-26-22(32-21)33(29,30)6-2/h7-12H,5-6H2,1-4H3,(H,24,25,28).

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

2-cyano-3-[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 485.59 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171332989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).