ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate

C26H26N2O5S — CID 4132352

About ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate

ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate (PubChem CID 4132352) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
• PubChem CID: 4132352
• Molecular Formula: C26H26N2O5S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.16
• IUPAC Name: ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C=Cc2ccc(C(C)C)cc2)sc(C)c1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H26N2O5S/c1-5-33-26(30)24-23(20-11-13-21(14-12-20)28(31)32)17(4)34-25(24)27-22(29)15-8-18-6-9-19(10-7-18)16(2)3/h6-16H,5H2,1-4H3,(H,27,29)
• InChIKey: NZGYRYWKHHVQEF-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', '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 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate?

The IUPAC name of ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate (CID 4132352) is ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc(C(C)C)cc2)sc(C)c1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate?

The InChIKey is NZGYRYWKHHVQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-5-33-26(30)24-23(20-11-13-21(14-12-20)28(31)32)17(4)34-25(24)27-22(29)15-8-18-6-9-19(10-7-18)16(2)3/h6-16H,5H2,1-4H3,(H,27,29).

What are the key properties of ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate?

ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 4132352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).