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

C26H23NO5S — CID 108721903

IUPACpropan-2-yl 2-[4-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCC(C)OC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3)C2c2cccs2)cc1
InChIInChI=1S/C26H23NO5S/c1-16(2)32-21(28)15-17-10-12-19(13-11-17)27-23(20-9-6-14-33-20)22(25(30)26(27)31)24(29)18-7-4-3-5-8-18/h3-14,16,23,29H,15H2,1-2H3/b24-22-
InChIKeyUHCZBUFCGCNBNH-GYHWCHFESA-N
MW461.54 g/mol
LogP4.87
Rot. Bonds6

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

propan-2-yl 2-[4-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108721903) has the molecular formula C26H23NO5S and a molecular weight of 461.54 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
PubChem CID108721903
Molecular FormulaC26H23NO5S
Molecular Weight461.54 g/mol
Exact Mass461.13
IUPAC Namepropan-2-yl 2-[4-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCC(C)OC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3)C2c2cccs2)cc1
InChIInChI=1S/C26H23NO5S/c1-16(2)32-21(28)15-17-10-12-19(13-11-17)27-23(20-9-6-14-33-20)22(25(30)26(27)31)24(29)18-7-4-3-5-8-18/h3-14,16,23,29H,15H2,1-2H3/b24-22-
InChIKeyUHCZBUFCGCNBNH-GYHWCHFESA-N
XLogP4.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108721893
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
propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108721914
propan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108721921
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
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622418
2-methylpropyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722107
propan-2-yl 2-[4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108713756
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622405
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622159
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622939
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622404

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of propan-2-yl 2-[4-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate (CID 108721903) is propan-2-yl 2-[4-[(4Z)-4-[hydroxy(phenyl)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(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate is CC(C)OC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3)C2c2cccs2)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?
The InChIKey is UHCZBUFCGCNBNH-GYHWCHFESA-N. The full InChI is InChI=1S/C26H23NO5S/c1-16(2)32-21(28)15-17-10-12-19(13-11-17)27-23(20-9-6-14-33-20)22(25(30)26(27)31)24(29)18-7-4-3-5-8-18/h3-14,16,23,29H,15H2,1-2H3/b24-22-.
What are the key properties of propan-2-yl 2-[4-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?
propan-2-yl 2-[4-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 461.54 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108721903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).