ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H20Cl2N2O5S2 — CID 4168771

About ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4168771) has the molecular formula C23H20Cl2N2O5S2 and a molecular weight of 539.46 g/mol. Its IUPAC name is ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4168771
• Molecular Formula: C23H20Cl2N2O5S2
• Molecular Weight: 539.46 g/mol
• Exact Mass: 538.02
• IUPAC Name: ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CN2C(=O)SC(=Cc3c(Cl)cccc3Cl)C2=O)sc2c1CCCC2
• InChI: InChI=1S/C23H20Cl2N2O5S2/c1-2-32-22(30)19-12-6-3-4-9-16(12)33-20(19)26-18(28)11-27-21(29)17(34-23(27)31)10-13-14(24)7-5-8-15(13)25/h5,7-8,10H,2-4,6,9,11H2,1H3,(H,26,28)
• InChIKey: ZJTCPIXHEWHFDR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	5.79
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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4168771) is ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)SC(=Cc3c(Cl)cccc3Cl)C2=O)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ZJTCPIXHEWHFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O5S2/c1-2-32-22(30)19-12-6-3-4-9-16(12)33-20(19)26-18(28)11-27-21(29)17(34-23(27)31)10-13-14(24)7-5-8-15(13)25/h5,7-8,10H,2-4,6,9,11H2,1H3,(H,26,28).

What are the key properties of ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 539.46 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4168771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).