(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C23H28N2O3S — CID 108662833

IUPAC(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2sccc2C)cc1
InChIInChI=1S/C23H28N2O3S/c1-5-16-7-9-17(10-8-16)20(26)18-19(22-15(2)11-14-29-22)25(23(28)21(18)27)13-6-12-24(3)4/h7-11,14,19,26H,5-6,12-13H2,1-4H3/b20-18-
InChIKeySRFWRTQHSIMDPJ-ZZEZOPTASA-N
MW412.56 g/mol
LogP3.99
Rot. Bonds7

About (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108662833) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108662833
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2sccc2C)cc1
InChIInChI=1S/C23H28N2O3S/c1-5-16-7-9-17(10-8-16)20(26)18-19(22-15(2)11-14-29-22)25(23(28)21(18)27)13-6-12-24(3)4/h7-11,14,19,26H,5-6,12-13H2,1-4H3/b20-18-
InChIKeySRFWRTQHSIMDPJ-ZZEZOPTASA-N
XLogP3.99
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662861
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662904
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643189
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612616
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662831
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662732
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662963
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108663107
(5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 29021394
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1155305
(4Z)-1-(3,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610527
1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 4699076

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108662833) is (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2sccc2C)cc1.
What is the InChIKey of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is SRFWRTQHSIMDPJ-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-5-16-7-9-17(10-8-16)20(26)18-19(22-15(2)11-14-29-22)25(23(28)21(18)27)13-6-12-24(3)4/h7-11,14,19,26H,5-6,12-13H2,1-4H3/b20-18-.
What are the key properties of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 412.56 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).