N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide

C20H22N2O4S — CID 23859411

IUPACN-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCOc1ccc(N2C(=O)CC(N(C(=O)c3cccs3)C(C)(C)C)C2=O)cc1
InChIInChI=1S/C20H22N2O4S/c1-20(2,3)22(19(25)16-6-5-11-27-16)15-12-17(23)21(18(15)24)13-7-9-14(26-4)10-8-13/h5-11,15H,12H2,1-4H3
InChIKeyWKDPZHZLWVBABP-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.33
Rot. Bonds4

About N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide

N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 23859411) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID23859411
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCOc1ccc(N2C(=O)CC(N(C(=O)c3cccs3)C(C)(C)C)C2=O)cc1
InChIInChI=1S/C20H22N2O4S/c1-20(2,3)22(19(25)16-6-5-11-27-16)15-12-17(23)21(18(15)24)13-7-9-14(26-4)10-8-13/h5-11,15H,12H2,1-4H3
InChIKeyWKDPZHZLWVBABP-UHFFFAOYSA-N
XLogP3.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 25048860
4-methoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzamide
CID 23832270
[4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23971114
methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23887174
N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 23943157
N-(2,2-dimethoxyethyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 23915257
[4-[3-[tert-butyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23745281
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexylthiophene-2-carboxamide
CID 23859377
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-thiophen-2-ylacetyl)benzohydrazide
CID 3296136
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentylthiophene-2-carboxamide
CID 23859375
N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylthiophene-2-carboxamide
CID 23859389
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]thiophene-2-carboxamide
CID 23943166

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide (CID 23859411) is N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide is COc1ccc(N2C(=O)CC(N(C(=O)c3cccs3)C(C)(C)C)C2=O)cc1.
What is the InChIKey of N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is WKDPZHZLWVBABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-20(2,3)22(19(25)16-6-5-11-27-16)15-12-17(23)21(18(15)24)13-7-9-14(26-4)10-8-13/h5-11,15H,12H2,1-4H3.
What are the key properties of N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide?
N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 23859411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).