[4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate

C23H18N2O4S — CID 1307366

IUPAC[4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCc1ccc(N2NC(=O)C(=Cc3ccc(OC(=O)c4cccs4)cc3)C2=O)cc1C
InChIInChI=1S/C23H18N2O4S/c1-14-5-8-17(12-15(14)2)25-22(27)19(21(26)24-25)13-16-6-9-18(10-7-16)29-23(28)20-4-3-11-30-20/h3-13H,1-2H3,(H,24,26)
InChIKeyHWYLXZZIGXZJPY-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.05
Rot. Bonds4

About [4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate

[4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 1307366) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is [4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID1307366
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name[4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCc1ccc(N2NC(=O)C(=Cc3ccc(OC(=O)c4cccs4)cc3)C2=O)cc1C
InChIInChI=1S/C23H18N2O4S/c1-14-5-8-17(12-15(14)2)25-22(27)19(21(26)24-25)13-16-6-9-18(10-7-16)29-23(28)20-4-3-11-30-20/h3-13H,1-2H3,(H,24,26)
InChIKeyHWYLXZZIGXZJPY-UHFFFAOYSA-N
XLogP4.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 2937372
[3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 1016782
1-(3,4-dimethylphenyl)-4-[(4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 871587
(4Z)-1-(3,4-dimethylphenyl)-4-[(2-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5340420
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5407407
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
(4Z)-1-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 5394046
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 1259739
(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 5292760
(4E)-1-(3,4-dichlorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1270516
(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2261262
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5183549

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate (CID 1307366) is [4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate is Cc1ccc(N2NC(=O)C(=Cc3ccc(OC(=O)c4cccs4)cc3)C2=O)cc1C.
What is the InChIKey of [4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is HWYLXZZIGXZJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-14-5-8-17(12-15(14)2)25-22(27)19(21(26)24-25)13-16-6-9-18(10-7-16)29-23(28)20-4-3-11-30-20/h3-13H,1-2H3,(H,24,26).
What are the key properties of [4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate?
[4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(3,4-dimethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1307366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).