ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C26H23ClN2O5S — CID 23970966

IUPACethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3cccs3)C(=O)Cc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C26H23ClN2O5S/c1-2-34-26(33)18-7-11-20(12-8-18)29-24(31)15-22(25(29)32)28(16-21-4-3-13-35-21)23(30)14-17-5-9-19(27)10-6-17/h3-13,22H,2,14-16H2,1H3
InChIKeyOXPGJLNEHBJXOQ-UHFFFAOYSA-N
MW511.00 g/mol
LogP4.48
Rot. Bonds8

About ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23970966) has the molecular formula C26H23ClN2O5S and a molecular weight of 511.00 g/mol. Its IUPAC name is ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23970966
Molecular FormulaC26H23ClN2O5S
Molecular Weight511.00 g/mol
Exact Mass510.10
IUPAC Nameethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3cccs3)C(=O)Cc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C26H23ClN2O5S/c1-2-34-26(33)18-7-11-20(12-8-18)29-24(31)15-22(25(29)32)28(16-21-4-3-13-35-21)23(30)14-17-5-9-19(27)10-6-17/h3-13,22H,2,14-16H2,1H3
InChIKeyOXPGJLNEHBJXOQ-UHFFFAOYSA-N
XLogP4.48
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

2-(4-chlorophenyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 23970967
ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743770
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 23943015
ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23832454
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 23916590
ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23831012
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 23745386
ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970725
ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774432
ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1302728
ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23944553
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23998802

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23970966) is ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3cccs3)C(=O)Cc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is OXPGJLNEHBJXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5S/c1-2-34-26(33)18-7-11-20(12-8-18)29-24(31)15-22(25(29)32)28(16-21-4-3-13-35-21)23(30)14-17-5-9-19(27)10-6-17/h3-13,22H,2,14-16H2,1H3.
What are the key properties of ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 511.00 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23970966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).