N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide

C21H23N3O4S — CID 23887189

IUPACN-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide
SMILESCCC(C)N(C(=O)c1cccs1)C1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C21H23N3O4S/c1-4-13(2)23(21(28)18-6-5-11-29-18)17-12-19(26)24(20(17)27)16-9-7-15(8-10-16)22-14(3)25/h5-11,13,17H,4,12H2,1-3H3,(H,22,25)
InChIKeyMOZIKGOECNTPJX-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.28
Rot. Bonds6

About N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide

N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide (PubChem CID 23887189) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide
PubChem CID23887189
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide
SMILESCCC(C)N(C(=O)c1cccs1)C1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C21H23N3O4S/c1-4-13(2)23(21(28)18-6-5-11-29-18)17-12-19(26)24(20(17)27)16-9-7-15(8-10-16)22-14(3)25/h5-11,13,17H,4,12H2,1-3H3,(H,22,25)
InChIKeyMOZIKGOECNTPJX-UHFFFAOYSA-N
XLogP3.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 25042115
N-[4-[3-[acetyl(butan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23743730
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentylthiophene-2-carboxamide
CID 23859375
ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate
CID 23971125
N-[4-[3-[butan-2-yl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23914922
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]thiophene-2-carboxamide
CID 23943166
N-(2,2-dimethoxyethyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 23915257
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 23943015
N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 23859411
N-[4-[3-[acetyl(cyclopropyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23743710
N-butan-2-yl-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-methylbenzamide
CID 23774559
methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23887174

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide?
The IUPAC name of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide (CID 23887189) is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide is CCC(C)N(C(=O)c1cccs1)C1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O.
What is the InChIKey of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide?
The InChIKey is MOZIKGOECNTPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-13(2)23(21(28)18-6-5-11-29-18)17-12-19(26)24(20(17)27)16-9-7-15(8-10-16)22-14(3)25/h5-11,13,17H,4,12H2,1-3H3,(H,22,25).
What are the key properties of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide?
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 23887189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).