3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate

C28H31N3O6S2 — CID 4934759

IUPAC3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCC(=O)OCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H31N3O6S2/c1-2-36-24-14-10-23(11-15-24)31-39(34,35)25-16-12-22(13-17-25)29-28(38)30-26(32)18-19-27(33)37-20-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-17,31H,2,6,9,18-20H2,1H3,(H2,29,30,32,38)
InChIKeyYJIBWOYCNZYWSB-UHFFFAOYSA-N
MW569.71 g/mol
LogP4.66
Rot. Bonds13

About 3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate

3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 4934759) has the molecular formula C28H31N3O6S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is 3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID4934759
Molecular FormulaC28H31N3O6S2
Molecular Weight569.71 g/mol
Exact Mass569.17
IUPAC Name3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCC(=O)OCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H31N3O6S2/c1-2-36-24-14-10-23(11-15-24)31-39(34,35)25-16-12-22(13-17-25)29-28(38)30-26(32)18-19-27(33)37-20-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-17,31H,2,6,9,18-20H2,1H3,(H2,29,30,32,38)
InChIKeyYJIBWOYCNZYWSB-UHFFFAOYSA-N
XLogP4.66
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 54.66
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

N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3308515
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934609
2-phenylethyl 4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-4-oxobutanoate
CID 4946640
methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067112
3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923292
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
CID 17130350
2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
CID 4947177
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353780

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate (CID 4934759) is 3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate is CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCC(=O)OCCCc3ccccc3)cc2)cc1.
What is the InChIKey of 3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is YJIBWOYCNZYWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S2/c1-2-36-24-14-10-23(11-15-24)31-39(34,35)25-16-12-22(13-17-25)29-28(38)30-26(32)18-19-27(33)37-20-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-17,31H,2,6,9,18-20H2,1H3,(H2,29,30,32,38).
What are the key properties of 3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 569.71 g/mol, XLogP of 4.66, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4934759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).