(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C24H21ClN2O5S — CID 108662486

IUPAC(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2sccc2C)cc1Cl
InChIInChI=1S/C24H21ClN2O5S/c1-13-6-8-33-23(13)20-19(21(28)15-9-16(25)18(32-3)10-17(15)31-2)22(29)24(30)27(20)12-14-5-4-7-26-11-14/h4-11,20,28H,12H2,1-3H3/b21-19+
InChIKeyUBQNIGZVYOREHK-XUTLUUPISA-N
MW484.96 g/mol
LogP4.74
Rot. Bonds6

About (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108662486) has the molecular formula C24H21ClN2O5S and a molecular weight of 484.96 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108662486
Molecular FormulaC24H21ClN2O5S
Molecular Weight484.96 g/mol
Exact Mass484.09
IUPAC Name(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2sccc2C)cc1Cl
InChIInChI=1S/C24H21ClN2O5S/c1-13-6-8-33-23(13)20-19(21(28)15-9-16(25)18(32-3)10-17(15)31-2)22(29)24(30)27(20)12-14-5-4-7-26-11-14/h4-11,20,28H,12H2,1-3H3/b21-19+
InChIKeyUBQNIGZVYOREHK-XUTLUUPISA-N
XLogP4.74
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 54.74
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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108661362
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108619474
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108662493
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108690962
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108662530
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108610873
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108662479
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662917
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108662531
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108651661
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662144
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662831

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108662486) is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2sccc2C)cc1Cl.
What is the InChIKey of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is UBQNIGZVYOREHK-XUTLUUPISA-N. The full InChI is InChI=1S/C24H21ClN2O5S/c1-13-6-8-33-23(13)20-19(21(28)15-9-16(25)18(32-3)10-17(15)31-2)22(29)24(30)27(20)12-14-5-4-7-26-11-14/h4-11,20,28H,12H2,1-3H3/b21-19+.
What are the key properties of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 484.96 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).