methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C20H18N2O5S — CID 23887174

IUPACmethyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(C(=O)c3cccs3)C3CC3)C2=O)cc1
InChIInChI=1S/C20H18N2O5S/c1-27-20(26)12-4-6-14(7-5-12)22-17(23)11-15(18(22)24)21(13-8-9-13)19(25)16-3-2-10-28-16/h2-7,10,13,15H,8-9,11H2,1H3
InChIKeyGLBJTYKTBOXETG-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.47
Rot. Bonds5

About methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23887174) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23887174
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Namemethyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(C(=O)c3cccs3)C3CC3)C2=O)cc1
InChIInChI=1S/C20H18N2O5S/c1-27-20(26)12-4-6-14(7-5-12)22-17(23)11-15(18(22)24)21(13-8-9-13)19(25)16-3-2-10-28-16/h2-7,10,13,15H,8-9,11H2,1H3
InChIKeyGLBJTYKTBOXETG-UHFFFAOYSA-N
XLogP2.47
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 23943157
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentylthiophene-2-carboxamide
CID 23859375
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexylthiophene-2-carboxamide
CID 23859377
[4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23971114
N-cyclohexyl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 25036355
methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743911
N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 23859411
methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate
CID 23772653
ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate
CID 23971125
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopropyl-4-methylbenzamide
CID 23803618
methyl 4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23943003
[4-[3-[cyclopropyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23888619

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23887174) is methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(C(=O)c3cccs3)C3CC3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is GLBJTYKTBOXETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-27-20(26)12-4-6-14(7-5-12)22-17(23)11-15(18(22)24)21(13-8-9-13)19(25)16-3-2-10-28-16/h2-7,10,13,15H,8-9,11H2,1H3.
What are the key properties of methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 398.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23887174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).