(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C24H30N2O4S — CID 108662861

IUPAC(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCCN(C)C
InChIInChI=1S/C24H30N2O4S/c1-15(2)30-18-9-7-17(8-10-18)21(27)19-20(23-16(3)11-14-31-23)26(24(29)22(19)28)13-6-12-25(4)5/h7-11,14-15,20,27H,6,12-13H2,1-5H3/b21-19-
InChIKeyFJILHSUHTPTHPU-VZCXRCSSSA-N
MW442.58 g/mol
LogP4.22
Rot. Bonds8

About (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108662861) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108662861
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCCN(C)C
InChIInChI=1S/C24H30N2O4S/c1-15(2)30-18-9-7-17(8-10-18)21(27)19-20(23-16(3)11-14-31-23)26(24(29)22(19)28)13-6-12-25(4)5/h7-11,14-15,20,27H,6,12-13H2,1-5H3/b21-19-
InChIKeyFJILHSUHTPTHPU-VZCXRCSSSA-N
XLogP4.22
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.22
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

(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662833
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2918589
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 40959219
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108661391
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662904
(5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1323972
(5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 29021394
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108661570
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108610901
1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2918009
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 4157921
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 28747546

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108662861) is (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is Cc1ccsc1C1/C(=C(/O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCCN(C)C.
What is the InChIKey of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is FJILHSUHTPTHPU-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-15(2)30-18-9-7-17(8-10-18)21(27)19-20(23-16(3)11-14-31-23)26(24(29)22(19)28)13-6-12-25(4)5/h7-11,14-15,20,27H,6,12-13H2,1-5H3/b21-19-.
What are the key properties of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 442.58 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).