2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate

C24H23N3O5S — CID 26169286

IUPAC2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C24H23N3O5S/c28-21(11-12-22(29)32-15-13-17-6-2-1-3-7-17)27-24(33)26-19-9-4-8-18(16-19)25-23(30)20-10-5-14-31-20/h1-10,14,16H,11-13,15H2,(H,25,30)(H2,26,27,28,33)
InChIKeyHMIGJFZNKSSREM-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.91
Rot. Bonds9

About 2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate

2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 26169286) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID26169286
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C24H23N3O5S/c28-21(11-12-22(29)32-15-13-17-6-2-1-3-7-17)27-24(33)26-19-9-4-8-18(16-19)25-23(30)20-10-5-14-31-20/h1-10,14,16H,11-13,15H2,(H,25,30)(H2,26,27,28,33)
InChIKeyHMIGJFZNKSSREM-UHFFFAOYSA-N
XLogP3.91
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 4-[3-(furan-2-carbonylamino)anilino]-4-oxobutanoate
CID 26169071
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716
2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17252546
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
3-phenylpropyl 4-oxo-4-[(3-propan-2-yloxyphenyl)carbamothioylamino]butanoate
CID 17154880
2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777357
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
CID 4947177
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947175
N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169334

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate (CID 26169286) is 2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate is O=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1.
What is the InChIKey of 2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is HMIGJFZNKSSREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c28-21(11-12-22(29)32-15-13-17-6-2-1-3-7-17)27-24(33)26-19-9-4-8-18(16-19)25-23(30)20-10-5-14-31-20/h1-10,14,16H,11-13,15H2,(H,25,30)(H2,26,27,28,33).
What are the key properties of 2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate?
2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 465.53 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 26169286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).