ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C23H24N2O6S — CID 42967961

About ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 42967961) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 42967961
• Molecular Formula: C23H24N2O6S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.14
• IUPAC Name: ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)COC(=O)/C(=C/c2ccccc2)NC(C)=O)sc2c1CCC2
• InChI: InChI=1S/C23H24N2O6S/c1-3-30-23(29)20-16-10-7-11-18(16)32-21(20)25-19(27)13-31-22(28)17(24-14(2)26)12-15-8-5-4-6-9-15/h4-6,8-9,12H,3,7,10-11,13H2,1-2H3,(H,24,26)(H,25,27)/b17-12-
• InChIKey: HTQQSTSAUUCUKH-ATVHPVEESA-N
• XLogP: 3.07
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 42967961) is ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)/C(=C/c2ccccc2)NC(C)=O)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is HTQQSTSAUUCUKH-ATVHPVEESA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-3-30-23(29)20-16-10-7-11-18(16)32-21(20)25-19(27)13-31-22(28)17(24-14(2)26)12-15-8-5-4-6-9-15/h4-6,8-9,12H,3,7,10-11,13H2,1-2H3,(H,24,26)(H,25,27)/b17-12-.

What are the key properties of ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 42967961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).