ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

C27H26N2O5S — CID 28693369

About ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate

ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (PubChem CID 28693369) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
• PubChem CID: 28693369
• Molecular Formula: C27H26N2O5S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.16
• IUPAC Name: ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C27H26N2O5S/c1-4-34-27(33)23-21(18-11-9-17(10-12-18)16(2)3)15-35-24(23)28-22(30)13-14-29-25(31)19-7-5-6-8-20(19)26(29)32/h5-12,15-16H,4,13-14H2,1-3H3,(H,28,30)
• InChIKey: LNQSKPRVHQGKHE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.34
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate (CID 28693369) is ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?

The InChIKey is LNQSKPRVHQGKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-4-34-27(33)23-21(18-11-9-17(10-12-18)16(2)3)15-35-24(23)28-22(30)13-14-29-25(31)19-7-5-6-8-20(19)26(29)32/h5-12,15-16H,4,13-14H2,1-3H3,(H,28,30).

What are the key properties of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate?

ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 28693369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).