ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C23H24N2O5S — CID 2787602

About ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2787602) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 2787602
• Molecular Formula: C23H24N2O5S
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.14
• IUPAC Name: ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCC2
• InChI: InChI=1S/C23H24N2O5S/c1-4-30-23(29)17-15-10-7-11-16(15)31-20(17)24-19(26)18(12(2)3)25-21(27)13-8-5-6-9-14(13)22(25)28/h5-6,8-9,12,18H,4,7,10-11H2,1-3H3,(H,24,26)
• InChIKey: XABFRMNAXBHABZ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2787602) is ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is XABFRMNAXBHABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-4-30-23(29)17-15-10-7-11-16(15)31-20(17)24-19(26)18(12(2)3)25-21(27)13-8-5-6-9-14(13)22(25)28/h5-6,8-9,12,18H,4,7,10-11H2,1-3H3,(H,24,26).

What are the key properties of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2787602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).