[4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C23H24N2O5S — CID 23971114

IUPAC[4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(C(=O)c3cccs3)C3CCCCC3)C2=O)cc1
InChIInChI=1S/C23H24N2O5S/c1-15(26)30-18-11-9-17(10-12-18)25-21(27)14-19(22(25)28)24(16-6-3-2-4-7-16)23(29)20-8-5-13-31-20/h5,8-13,16,19H,2-4,6-7,14H2,1H3
InChIKeyUXHGDJZZGATNMO-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.78
Rot. Bonds5

About [4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23971114) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is [4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
PubChem CID23971114
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name[4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(C(=O)c3cccs3)C3CCCCC3)C2=O)cc1
InChIInChI=1S/C23H24N2O5S/c1-15(26)30-18-11-9-17(10-12-18)25-21(27)14-19(22(25)28)24(16-6-3-2-4-7-16)23(29)20-8-5-13-31-20/h5,8-13,16,19H,2-4,6-7,14H2,1H3
InChIKeyUXHGDJZZGATNMO-UHFFFAOYSA-N
XLogP3.78
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'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-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexylthiophene-2-carboxamide
CID 23859377
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentylthiophene-2-carboxamide
CID 23859375
[4-[3-[cycloheptyl-(4-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23774444
N-cyclohexyl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 25036355
methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23887174
[4-[3-[cyclopropyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23888619
[4-[3-[[2-(4-chlorophenyl)acetyl]-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23830853
N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 23859411
N-cyclopentyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23830803
[4-[3-[cyclopropyl(3,3-dimethylbutanoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23830943
N-cycloheptyl-4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23972519

Frequently Asked Questions

What is the IUPAC name of [4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23971114) is [4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)CC(N(C(=O)c3cccs3)C3CCCCC3)C2=O)cc1.
What is the InChIKey of [4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is UXHGDJZZGATNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-15(26)30-18-11-9-17(10-12-18)25-21(27)14-19(22(25)28)24(16-6-3-2-4-7-16)23(29)20-8-5-13-31-20/h5,8-13,16,19H,2-4,6-7,14H2,1H3.
What are the key properties of [4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
[4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 440.52 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[cyclohexyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23971114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).