(4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C25H20ClNO3S — CID 108587785

IUPAC(4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2)C(c2cccs2)/C1=C(/O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C25H20ClNO3S/c26-18-7-3-8-19(14-18)27-22(20-9-4-12-31-20)21(24(29)25(27)30)23(28)17-11-10-15-5-1-2-6-16(15)13-17/h3-4,7-14,22,28H,1-2,5-6H2/b23-21-
InChIKeyTVTBAFRHMPVRIY-LNVKXUELSA-N
MW449.96 g/mol
LogP5.91
Rot. Bonds3

About (4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587785) has the molecular formula C25H20ClNO3S and a molecular weight of 449.96 g/mol. Its IUPAC name is (4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108587785
Molecular FormulaC25H20ClNO3S
Molecular Weight449.96 g/mol
Exact Mass449.09
IUPAC Name(4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2)C(c2cccs2)/C1=C(/O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C25H20ClNO3S/c26-18-7-3-8-19(14-18)27-22(20-9-4-12-31-20)21(24(29)25(27)30)23(28)17-11-10-15-5-1-2-6-16(15)13-17/h3-4,7-14,22,28H,1-2,5-6H2/b23-21-
InChIKeyTVTBAFRHMPVRIY-LNVKXUELSA-N
XLogP5.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587263
(4Z)-1-(3-bromophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671658
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622057
(4Z)-1-(4-chlorophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587704
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622666
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622405
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587269
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587807
(4Z)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661628
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622325
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587764
(4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587566

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587785) is (4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(Cl)c2)C(c2cccs2)/C1=C(/O)c1ccc2c(c1)CCCC2.
What is the InChIKey of (4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is TVTBAFRHMPVRIY-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20ClNO3S/c26-18-7-3-8-19(14-18)27-22(20-9-4-12-31-20)21(24(29)25(27)30)23(28)17-11-10-15-5-1-2-6-16(15)13-17/h3-4,7-14,22,28H,1-2,5-6H2/b23-21-.
What are the key properties of (4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 449.96 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).