propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate

C28H26ClNO6S — CID 108721906

About propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate

propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108721906) has the molecular formula C28H26ClNO6S and a molecular weight of 540.04 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108721906
• Molecular Formula: C28H26ClNO6S
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.12
• IUPAC Name: propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
• SMILES: CCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)OC(C)C)cc3)C2c2cccs2)c1
• InChI: InChI=1S/C28H26ClNO6S/c1-4-35-19-11-12-21(29)20(15-19)26(32)24-25(22-6-5-13-37-22)30(28(34)27(24)33)18-9-7-17(8-10-18)14-23(31)36-16(2)3/h5-13,15-16,25,32H,4,14H2,1-3H3/b26-24-
• InChIKey: RFXGFPFXNNZYGD-LCUIJRPUSA-N
• XLogP: 5.92
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate (CID 108721906) is propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate.

What is the SMILES notation for propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?

The canonical SMILES for propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate is CCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)OC(C)C)cc3)C2c2cccs2)c1.

What is the InChIKey of propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?

The InChIKey is RFXGFPFXNNZYGD-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26ClNO6S/c1-4-35-19-11-12-21(29)20(15-19)26(32)24-25(22-6-5-13-37-22)30(28(34)27(24)33)18-9-7-17(8-10-18)14-23(31)36-16(2)3/h5-13,15-16,25,32H,4,14H2,1-3H3/b26-24-.

What are the key properties of propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?

propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 540.04 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108721906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).