2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate

C23H26ClN3O6S — CID 43888113

IUPAC2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)Oc2ccccc2Cl)cc1
InChIInChI=1S/C23H26ClN3O6S/c1-15(33-19-6-4-3-5-18(19)24)22(30)25-16-7-9-17(10-8-16)26-23(34)27-20(28)11-12-21(29)32-14-13-31-2/h3-10,15H,11-14H2,1-2H3,(H,25,30)(H2,26,27,28,34)
InChIKeyGLMFCUKRANTKGM-UHFFFAOYSA-N
MW508.00 g/mol
LogP3.53
Rot. Bonds11

About 2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate

2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 43888113) has the molecular formula C23H26ClN3O6S and a molecular weight of 508.00 g/mol. Its IUPAC name is 2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID43888113
Molecular FormulaC23H26ClN3O6S
Molecular Weight508.00 g/mol
Exact Mass507.12
IUPAC Name2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)Oc2ccccc2Cl)cc1
InChIInChI=1S/C23H26ClN3O6S/c1-15(33-19-6-4-3-5-18(19)24)22(30)25-16-7-9-17(10-8-16)26-23(34)27-20(28)11-12-21(29)32-14-13-31-2/h3-10,15H,11-14H2,1-2H3,(H,25,30)(H2,26,27,28,34)
InChIKeyGLMFCUKRANTKGM-UHFFFAOYSA-N
XLogP3.53
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate
CID 43887770
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]octanamide
CID 43888109
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 43888101
2-(2-chlorophenoxy)-N-[4-(ethylcarbamothioylamino)phenyl]propanamide
CID 43888076
methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate
CID 43887896
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43888041
methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate
CID 43888145
2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
CID 17194431
2-(2-chlorophenoxy)-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]propanamide
CID 43888066
2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate
CID 17338866
2-(2-chlorophenoxy)-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]propanamide
CID 54780661
N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 17188117

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate (CID 43888113) is 2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate is COCCOC(=O)CCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)Oc2ccccc2Cl)cc1.
What is the InChIKey of 2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is GLMFCUKRANTKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O6S/c1-15(33-19-6-4-3-5-18(19)24)22(30)25-16-7-9-17(10-8-16)26-23(34)27-20(28)11-12-21(29)32-14-13-31-2/h3-10,15H,11-14H2,1-2H3,(H,25,30)(H2,26,27,28,34).
What are the key properties of 2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate?
2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 508.00 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 43888113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).