ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C26H23N3O6S — CID 4025856

About ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4025856) has the molecular formula C26H23N3O6S and a molecular weight of 505.55 g/mol. Its IUPAC name is ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 4025856
• Molecular Formula: C26H23N3O6S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.13
• IUPAC Name: ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C#N)=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)sc(C)c1C
• InChI: InChI=1S/C26H23N3O6S/c1-4-34-26(31)23-16(2)17(3)36-25(23)28-24(30)20(14-27)13-18-7-11-22(12-8-18)35-15-19-5-9-21(10-6-19)29(32)33/h5-13H,4,15H2,1-3H3,(H,28,30)
• InChIKey: OQZISNGQGAETDQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 131.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 4025856) is ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C#N)=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)sc(C)c1C.

What is the InChIKey of ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is OQZISNGQGAETDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6S/c1-4-34-26(31)23-16(2)17(3)36-25(23)28-24(30)20(14-27)13-18-7-11-22(12-8-18)35-15-19-5-9-21(10-6-19)29(32)33/h5-13H,4,15H2,1-3H3,(H,28,30).

What are the key properties of ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4025856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).