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

C22H26N2O5S — CID 17067153

IUPAC2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O5S/c1-27-15-16-29-21(26)12-11-20(25)24-22(30)23-18-7-9-19(10-8-18)28-14-13-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H2,23,24,25,30)
InChIKeyKWJWPAODBXARIG-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.09
Rot. Bonds11

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

2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate (PubChem CID 17067153) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
PubChem CID17067153
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O5S/c1-27-15-16-29-21(26)12-11-20(25)24-22(30)23-18-7-9-19(10-8-18)28-14-13-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H2,23,24,25,30)
InChIKeyKWJWPAODBXARIG-UHFFFAOYSA-N
XLogP3.09
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.09
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'}

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Related Compounds

methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067112
3-phenyl-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]propanamide
CID 17067068
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-phenylpropanamide
CID 4958273
2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
CID 4947177
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17218457
2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17252546
3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17205323
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934759

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate?
The IUPAC name of 2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate (CID 17067153) is 2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for 2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for 2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate is COCCOC(=O)CCC(=O)NC(=S)Nc1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of 2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate?
The InChIKey is KWJWPAODBXARIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-27-15-16-29-21(26)12-11-20(25)24-22(30)23-18-7-9-19(10-8-18)28-14-13-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H2,23,24,25,30).
What are the key properties of 2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate?
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate has a molecular weight of 430.53 g/mol, XLogP of 3.09, 11 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-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 17067153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).