ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C26H25N3O3S — CID 2491283

About ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 2491283) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 2491283
• Molecular Formula: C26H25N3O3S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.16
• IUPAC Name: ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
• InChI: InChI=1S/C26H25N3O3S/c1-5-32-26(31)23-22(19-10-6-17(2)7-11-19)16-33-25(23)28-24(30)20(15-27)14-18-8-12-21(13-9-18)29(3)4/h6-14,16H,5H2,1-4H3,(H,28,30)/b20-14+
• InChIKey: GVNVNJXRVAMQCQ-XSFVSMFZSA-N
• XLogP: 5.51
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_amino_Ab(40)', '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 ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 2491283) is ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1.

What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The InChIKey is GVNVNJXRVAMQCQ-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-5-32-26(31)23-22(19-10-6-17(2)7-11-19)16-33-25(23)28-24(30)20(15-27)14-18-8-12-21(13-9-18)29(3)4/h6-14,16H,5H2,1-4H3,(H,28,30)/b20-14+.

What are the key properties of ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2491283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).