2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate

C17H25N3O6S2 — CID 17338866

IUPAC2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C17H25N3O6S2/c1-12(2)20-28(23,24)14-6-4-13(5-7-14)18-17(27)19-15(21)8-9-16(22)26-11-10-25-3/h4-7,12,20H,8-11H2,1-3H3,(H2,18,19,21,27)
InChIKeyANCLRTHUFQCGHT-UHFFFAOYSA-N
MW431.54 g/mol
LogP1.16
Rot. Bonds10

About 2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate

2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate (PubChem CID 17338866) has the molecular formula C17H25N3O6S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate
PubChem CID17338866
Molecular FormulaC17H25N3O6S2
Molecular Weight431.54 g/mol
Exact Mass431.12
IUPAC Name2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C17H25N3O6S2/c1-12(2)20-28(23,24)14-6-4-13(5-7-14)18-17(27)19-15(21)8-9-16(22)26-11-10-25-3/h4-7,12,20H,8-11H2,1-3H3,(H2,18,19,21,27)
InChIKeyANCLRTHUFQCGHT-UHFFFAOYSA-N
XLogP1.16
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.16
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-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 54783030
N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 2221969
2-methoxyethyl 4-oxo-4-[(4-piperidin-1-ylsulfonylphenyl)carbamothioylamino]butanoate
CID 17338835
2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17234537
2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338781
2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
CID 4947177
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 43888113
3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934759
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate
CID 17339028
3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17356946

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate?
The IUPAC name of 2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate (CID 17338866) is 2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for 2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for 2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate is COCCOC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)C)cc1.
What is the InChIKey of 2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate?
The InChIKey is ANCLRTHUFQCGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S2/c1-12(2)20-28(23,24)14-6-4-13(5-7-14)18-17(27)19-15(21)8-9-16(22)26-11-10-25-3/h4-7,12,20H,8-11H2,1-3H3,(H2,18,19,21,27).
What are the key properties of 2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate?
2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate has a molecular weight of 431.54 g/mol, XLogP of 1.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 17338866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).