N-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide

C26H25N3O5S — CID 3978489

IUPACN-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide
SMILESCOc1ccccc1C(=O)N(NC(=O)Cc1cccs1)C1CC(=O)N(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C26H25N3O5S/c1-16-10-11-18(13-17(16)2)28-24(31)15-21(26(28)33)29(27-23(30)14-19-7-6-12-35-19)25(32)20-8-4-5-9-22(20)34-3/h4-13,21H,14-15H2,1-3H3,(H,27,30)
InChIKeyWLQYBISWGINRBO-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.42
Rot. Bonds6

About N-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide

N-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide (PubChem CID 3978489) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide
PubChem CID3978489
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC NameN-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide
SMILESCOc1ccccc1C(=O)N(NC(=O)Cc1cccs1)C1CC(=O)N(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C26H25N3O5S/c1-16-10-11-18(13-17(16)2)28-24(31)15-21(26(28)33)29(27-23(30)14-19-7-6-12-35-19)25(32)20-8-4-5-9-22(20)34-3/h4-13,21H,14-15H2,1-3H3,(H,27,30)
InChIKeyWLQYBISWGINRBO-UHFFFAOYSA-N
XLogP3.42
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-thiophen-2-ylacetyl)benzohydrazide
CID 3296136
N-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-thiophen-2-ylacetyl)benzohydrazide
CID 3350387
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-nitro-N'-(2-thiophen-2-ylacetyl)benzohydrazide
CID 5033463
4-methoxy-N-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-phenylacetyl)benzohydrazide
CID 3836875
2-chloro-N'-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N'-(2-thiophen-2-ylacetyl)benzohydrazide
CID 5042843
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 23745204
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 23916590
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-phenylacetyl)benzohydrazide
CID 4211772
ethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
CID 4590585
N-[[3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-thiophen-2-ylacetamide
CID 110328025
N'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide
CID 3696838
N'-[2-(4-methoxyphenoxy)acetyl]-N-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3795627

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide (CID 3978489) is N-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide is COc1ccccc1C(=O)N(NC(=O)Cc1cccs1)C1CC(=O)N(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide?
The InChIKey is WLQYBISWGINRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-16-10-11-18(13-17(16)2)28-24(31)15-21(26(28)33)29(27-23(30)14-19-7-6-12-35-19)25(32)20-8-4-5-9-22(20)34-3/h4-13,21H,14-15H2,1-3H3,(H,27,30).
What are the key properties of N-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide?
N-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide has a molecular weight of 491.57 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methoxy-N'-(2-thiophen-2-ylacetyl)benzohydrazide is sourced from PubChem (CID 3978489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).