ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C23H22N2O6S — CID 1406919

About ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 1406919) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 1406919
• Molecular Formula: C23H22N2O6S
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.12
• IUPAC Name: ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc([N+](=O)[O-])c(C)c1
• InChI: InChI=1S/C23H22N2O6S/c1-4-30-23(27)21-18(16-7-5-14(2)6-8-16)13-32-22(21)24-20(26)12-31-17-9-10-19(25(28)29)15(3)11-17/h5-11,13H,4,12H2,1-3H3,(H,24,26)
• InChIKey: DWDUEGZPHOULSF-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', '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-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 1406919) is ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc([N+](=O)[O-])c(C)c1.

What is the InChIKey of ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The InChIKey is DWDUEGZPHOULSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-4-30-23(27)21-18(16-7-5-14(2)6-8-16)13-32-22(21)24-20(26)12-31-17-9-10-19(25(28)29)15(3)11-17/h5-11,13H,4,12H2,1-3H3,(H,24,26).

What are the key properties of ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 454.50 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 1406919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).