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

C21H29N3O5S — CID 39881065

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

ethyl 2-[[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 39881065) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethyl 2-[[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 39881065
• Molecular Formula: C21H29N3O5S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.18
• IUPAC Name: ethyl 2-[[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCCC1(CCC)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)C1=O
• InChI: InChI=1S/C21H29N3O5S/c1-4-10-21(11-5-2)19(27)24(20(28)23-21)12-15(25)22-17-16(18(26)29-6-3)13-8-7-9-14(13)30-17/h4-12H2,1-3H3,(H,22,25)(H,23,28)
• InChIKey: DBDLMTKOYYCHLI-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 39881065) is ethyl 2-[[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCCC1(CCC)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)C1=O.

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

The InChIKey is DBDLMTKOYYCHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-4-10-21(11-5-2)19(27)24(20(28)23-21)12-15(25)22-17-16(18(26)29-6-3)13-8-7-9-14(13)30-17/h4-12H2,1-3H3,(H,22,25)(H,23,28).

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

ethyl 2-[[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 39881065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).