2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide

C23H24N6O3S — CID 171333112

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

2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide (PubChem CID 171333112) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
• PubChem CID: 171333112
• Molecular Formula: C23H24N6O3S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.16
• IUPAC Name: 2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
• SMILES: CCCCCCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)s1
• InChI: InChI=1S/C23H24N6O3S/c1-2-3-4-5-6-9-21-26-27-23(33-21)25-22(30)17(16-24)15-20-8-7-14-28(20)18-10-12-19(13-11-18)29(31)32/h7-8,10-15H,2-6,9H2,1H3,(H,25,27,30)
• InChIKey: JCTOOTYKZZYMHF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 126.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'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-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide (CID 171333112) is 2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide is CCCCCCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)s1.

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

The InChIKey is JCTOOTYKZZYMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-2-3-4-5-6-9-21-26-27-23(33-21)25-22(30)17(16-24)15-20-8-7-14-28(20)18-10-12-19(13-11-18)29(31)32/h7-8,10-15H,2-6,9H2,1H3,(H,25,27,30).

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

2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide has a molecular weight of 464.55 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 171333112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).