4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C25H23N3O3S — CID 100693806

IUPAC4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C25H23N3O3S/c1-17-6-8-18(9-7-17)24(30)27-22(16-21-4-3-15-32-21)25(31)26-19-10-12-20(13-11-19)28-14-2-5-23(28)29/h3-4,6-13,15-16H,2,5,14H2,1H3,(H,26,31)(H,27,30)/b22-16-
InChIKeyLGABJVGIAFUHHE-JWGURIENSA-N
MW445.54 g/mol
LogP4.59
Rot. Bonds6

About 4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100693806) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100693806
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C25H23N3O3S/c1-17-6-8-18(9-7-17)24(30)27-22(16-21-4-3-15-32-21)25(31)26-19-10-12-20(13-11-19)28-14-2-5-23(28)29/h3-4,6-13,15-16H,2,5,14H2,1H3,(H,26,31)(H,27,30)/b22-16-
InChIKeyLGABJVGIAFUHHE-JWGURIENSA-N
XLogP4.59
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 34752632
N-[4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9453685
N-(4-methylphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679439
[4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopiperidin-1-yl)benzoate
CID 32981938
4-acetamido-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 78788340
3-(4-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]thiophene-2-carboxamide
CID 27677053
N-[(2S)-3-methyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]thiophene-2-carboxamide
CID 8748790
2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100584769
N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 100691754
4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100640069
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(thiophene-2-carbonyl)benzamide
CID 38715443
2-N-(4-methylphenyl)-3-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrazine-2,3-dicarboxamide
CID 11509899

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100693806) is 4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is LGABJVGIAFUHHE-JWGURIENSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-17-6-8-18(9-7-17)24(30)27-22(16-21-4-3-15-32-21)25(31)26-19-10-12-20(13-11-19)28-14-2-5-23(28)29/h3-4,6-13,15-16H,2,5,14H2,1H3,(H,26,31)(H,27,30)/b22-16-.
What are the key properties of 4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 445.54 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100693806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).