2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C22H22N6O5S2 — CID 171332628

About 2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171332628) has the molecular formula C22H22N6O5S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 171332628
• Molecular Formula: C22H22N6O5S2
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.11
• IUPAC Name: 2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=C(C#N)C(=O)Nc2nc(S(=O)(=O)C(C)C)ns2)c1C
• InChI: InChI=1S/C22H22N6O5S2/c1-12(2)35(32,33)22-25-21(34-26-22)24-20(29)17(11-23)9-16-8-14(4)27(15(16)5)19-10-18(28(30)31)7-6-13(19)3/h6-10,12H,1-5H3,(H,24,25,26,29)
• InChIKey: CHXJLFSJYMGFDK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 160.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.89
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 171332628) is 2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=C(C#N)C(=O)Nc2nc(S(=O)(=O)C(C)C)ns2)c1C.

What is the InChIKey of 2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The InChIKey is CHXJLFSJYMGFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S2/c1-12(2)35(32,33)22-25-21(34-26-22)24-20(29)17(11-23)9-16-8-14(4)27(15(16)5)19-10-18(28(30)31)7-6-13(19)3/h6-10,12H,1-5H3,(H,24,25,26,29).

What are the key properties of 2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 514.59 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171332628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).