propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate

C28H27NO6S — CID 108721902

About propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate

propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108721902) has the molecular formula C28H27NO6S and a molecular weight of 505.59 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108721902
• Molecular Formula: C28H27NO6S
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.16
• IUPAC Name: propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)OC(C)C)cc3)C2c2cccs2)c(C)c1
• InChI: InChI=1S/C28H27NO6S/c1-16(2)35-23(30)15-18-7-9-19(10-8-18)29-25(22-6-5-13-36-22)24(27(32)28(29)33)26(31)21-12-11-20(34-4)14-17(21)3/h5-14,16,25,31H,15H2,1-4H3/b26-24-
• InChIKey: OBPZOZJOMZMLOF-LCUIJRPUSA-N
• XLogP: 5.19
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	5.19
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-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate (CID 108721902) is propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate.

What is the SMILES notation for propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?

The canonical SMILES for propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)OC(C)C)cc3)C2c2cccs2)c(C)c1.

What is the InChIKey of propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?

The InChIKey is OBPZOZJOMZMLOF-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27NO6S/c1-16(2)35-23(30)15-18-7-9-19(10-8-18)29-25(22-6-5-13-36-22)24(27(32)28(29)33)26(31)21-12-11-20(34-4)14-17(21)3/h5-14,16,25,31H,15H2,1-4H3/b26-24-.

What are the key properties of propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?

propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 505.59 g/mol, XLogP of 5.19, 7 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-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108721902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).