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

C25H26N2O5S — CID 23743911

IUPACmethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(CCC3=CCCCC3)C(=O)c3cccs3)C2=O)cc1
InChIInChI=1S/C25H26N2O5S/c1-32-25(31)18-9-11-19(12-10-18)27-22(28)16-20(23(27)29)26(24(30)21-8-5-15-33-21)14-13-17-6-3-2-4-7-17/h5-6,8-12,15,20H,2-4,7,13-14,16H2,1H3
InChIKeyJFWIWJYFDGFPMZ-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.20
Rot. Bonds7

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

methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23743911) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23743911
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Namemethyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(CCC3=CCCCC3)C(=O)c3cccs3)C2=O)cc1
InChIInChI=1S/C25H26N2O5S/c1-32-25(31)18-9-11-19(12-10-18)27-22(28)16-20(23(27)29)26(24(30)21-8-5-15-33-21)14-13-17-6-3-2-4-7-17/h5-6,8-12,15,20H,2-4,7,13-14,16H2,1H3
InChIKeyJFWIWJYFDGFPMZ-UHFFFAOYSA-N
XLogP4.20
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 23998954
N-[2-(cyclohexen-1-yl)ethyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-methylbenzamide
CID 23972636
methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23887174
N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
CID 23860842
N-[2-(cyclohexen-1-yl)ethyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-fluorobenzamide
CID 23888489
N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetamide
CID 23859165
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]thiophene-2-carboxamide
CID 23943166
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 23943161
N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23859261
ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23831012
[4-[3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886978
2-(4-chlorophenyl)-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 23802075

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23743911) is methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(CCC3=CCCCC3)C(=O)c3cccs3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is JFWIWJYFDGFPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-32-25(31)18-9-11-19(12-10-18)27-22(28)16-20(23(27)29)26(24(30)21-8-5-15-33-21)14-13-17-6-3-2-4-7-17/h5-6,8-12,15,20H,2-4,7,13-14,16H2,1H3.
What are the key properties of methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 466.56 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23743911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).