2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate

C17H22N2O5S — CID 17086874

IUPAC2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate
SMILESC=CCOc1cccc(NC(=S)NC(=O)CCC(=O)OCCOC)c1
InChIInChI=1S/C17H22N2O5S/c1-3-9-23-14-6-4-5-13(12-14)18-17(25)19-15(20)7-8-16(21)24-11-10-22-2/h3-6,12H,1,7-11H2,2H3,(H2,18,19,20,25)
InChIKeyJWSDMHYZXNSBRP-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.03
Rot. Bonds10

About 2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate

2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate (PubChem CID 17086874) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate
PubChem CID17086874
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate
SMILESC=CCOc1cccc(NC(=S)NC(=O)CCC(=O)OCCOC)c1
InChIInChI=1S/C17H22N2O5S/c1-3-9-23-14-6-4-5-13(12-14)18-17(25)19-15(20)7-8-16(21)24-11-10-22-2/h3-6,12H,1,7-11H2,2H3,(H2,18,19,20,25)
InChIKeyJWSDMHYZXNSBRP-UHFFFAOYSA-N
XLogP2.03
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide
CID 17086830
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338781
2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate
CID 17338801
3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17079900
N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342
methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175695
2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086820
2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide
CID 54786717
5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086887
3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate
CID 17154880

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate?
The IUPAC name of 2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate (CID 17086874) is 2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate.
What is the SMILES notation for 2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate?
The canonical SMILES for 2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate is C=CCOc1cccc(NC(=S)NC(=O)CCC(=O)OCCOC)c1.
What is the InChIKey of 2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate?
The InChIKey is JWSDMHYZXNSBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-3-9-23-14-6-4-5-13(12-14)18-17(25)19-15(20)7-8-16(21)24-11-10-22-2/h3-6,12H,1,7-11H2,2H3,(H2,18,19,20,25).
What are the key properties of 2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate?
2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate has a molecular weight of 366.44 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate is sourced from PubChem (CID 17086874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).