ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate

C28H26N2O6S — CID 110496192

About ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate

ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 110496192) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
• PubChem CID: 110496192
• Molecular Formula: C28H26N2O6S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.15
• IUPAC Name: ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
• SMILES: CCCOc1ccc(/C=C/C(=O)Nc2sc(CN3C(=O)c4ccccc4C3=O)cc2C(=O)OCC)cc1
• InChI: InChI=1S/C28H26N2O6S/c1-3-15-36-19-12-9-18(10-13-19)11-14-24(31)29-25-23(28(34)35-4-2)16-20(37-25)17-30-26(32)21-7-5-6-8-22(21)27(30)33/h5-14,16H,3-4,15,17H2,1-2H3,(H,29,31)/b14-11+
• InChIKey: AQYJAQVYDQXBLY-SDNWHVSQSA-N
• XLogP: 5.16
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (CID 110496192) is ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is CCCOc1ccc(/C=C/C(=O)Nc2sc(CN3C(=O)c4ccccc4C3=O)cc2C(=O)OCC)cc1.

What is the InChIKey of ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?

The InChIKey is AQYJAQVYDQXBLY-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-3-15-36-19-12-9-18(10-13-19)11-14-24(31)29-25-23(28(34)35-4-2)16-20(37-25)17-30-26(32)21-7-5-6-8-22(21)27(30)33/h5-14,16H,3-4,15,17H2,1-2H3,(H,29,31)/b14-11+.

What are the key properties of ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?

ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 110496192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).