2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate

C15H20N2O5S — CID 17338862

IUPAC2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1OC
InChIInChI=1S/C15H20N2O5S/c1-20-9-10-22-14(19)8-7-13(18)17-15(23)16-11-5-3-4-6-12(11)21-2/h3-6H,7-10H2,1-2H3,(H2,16,17,18,23)
InChIKeyKUYMNEUYVGDNRC-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.48
Rot. Bonds8

About 2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate

2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 17338862) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID17338862
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1OC
InChIInChI=1S/C15H20N2O5S/c1-20-9-10-22-14(19)8-7-13(18)17-15(23)16-11-5-3-4-6-12(11)21-2/h3-6H,7-10H2,1-2H3,(H2,16,17,18,23)
InChIKeyKUYMNEUYVGDNRC-UHFFFAOYSA-N
XLogP1.48
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17338904
2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 4947317
N-[(2-methoxyphenyl)carbamothioyl]pentanamide
CID 19187716
ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate
CID 17098272
2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338781
2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54784712
2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 17339002
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
CID 17194431
propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 46760847
2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 43888113
2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947179

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate (CID 17338862) is 2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate is COCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1OC.
What is the InChIKey of 2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is KUYMNEUYVGDNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-20-9-10-22-14(19)8-7-13(18)17-15(23)16-11-5-3-4-6-12(11)21-2/h3-6H,7-10H2,1-2H3,(H2,16,17,18,23).
What are the key properties of 2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate?
2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 340.40 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17338862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).