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

C27H25NO6S — CID 108721893

IUPACpropan-2-yl 2-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCOc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(CC(=O)OC(C)C)cc2)C1c1cccs1
InChIInChI=1S/C27H25NO6S/c1-16(2)34-22(29)15-17-10-12-18(13-11-17)28-24(21-9-6-14-35-21)23(26(31)27(28)32)25(30)19-7-4-5-8-20(19)33-3/h4-14,16,24,30H,15H2,1-3H3/b25-23-
InChIKeyNOMSOBJIKGYBHV-BZZOAKBMSA-N
MW491.57 g/mol
LogP4.88
Rot. Bonds7

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

propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108721893) has the molecular formula C27H25NO6S and a molecular weight of 491.57 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
PubChem CID108721893
Molecular FormulaC27H25NO6S
Molecular Weight491.57 g/mol
Exact Mass491.14
IUPAC Namepropan-2-yl 2-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCOc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(CC(=O)OC(C)C)cc2)C1c1cccs1
InChIInChI=1S/C27H25NO6S/c1-16(2)34-22(29)15-17-10-12-18(13-11-17)28-24(21-9-6-14-35-21)23(26(31)27(28)32)25(30)19-7-4-5-8-20(19)33-3/h4-14,16,24,30H,15H2,1-3H3/b25-23-
InChIKeyNOMSOBJIKGYBHV-BZZOAKBMSA-N
XLogP4.88
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108721921
propan-2-yl 2-[4-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108721903
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-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108721906
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587320
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623413
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622387
2-[4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 45457052
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623006
methyl 2-[4-[(3Z)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108670057
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622597

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate (CID 108721893) is propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)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-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate is COc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(CC(=O)OC(C)C)cc2)C1c1cccs1.
What is the InChIKey of propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?
The InChIKey is NOMSOBJIKGYBHV-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25NO6S/c1-16(2)34-22(29)15-17-10-12-18(13-11-17)28-24(21-9-6-14-35-21)23(26(31)27(28)32)25(30)19-7-4-5-8-20(19)33-3/h4-14,16,24,30H,15H2,1-3H3/b25-23-.
What are the key properties of propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?
propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 491.57 g/mol, XLogP of 4.88, 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-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108721893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).