ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate

C17H21N3O4S — CID 17187709

IUPACethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/C(=O)OCC)c1
InChIInChI=1S/C17H21N3O4S/c1-3-6-14(21)18-12-7-5-8-13(11-12)19-17(25)20-15(22)9-10-16(23)24-4-2/h5,7-11H,3-4,6H2,1-2H3,(H,18,21)(H2,19,20,22,25)/b10-9+
InChIKeyHZIQACVMEISLIJ-MDZDMXLPSA-N
MW363.44 g/mol
LogP2.36
Rot. Bonds7

About ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate

ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 17187709) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
PubChem CID17187709
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Nameethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/C(=O)OCC)c1
InChIInChI=1S/C17H21N3O4S/c1-3-6-14(21)18-12-7-5-8-13(11-12)19-17(25)20-15(22)9-10-16(23)24-4-2/h5,7-11H,3-4,6H2,1-2H3,(H,18,21)(H2,19,20,22,25)/b10-9+
InChIKeyHZIQACVMEISLIJ-MDZDMXLPSA-N
XLogP2.36
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 17123685
ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate
CID 17222811
ethyl (E)-4-[[3-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
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N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate
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N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide
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ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 26163163
ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4939903
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3502192
ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate
CID 6234621
N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate (CID 17187709) is ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate is CCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/C(=O)OCC)c1.
What is the InChIKey of ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is HZIQACVMEISLIJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-3-6-14(21)18-12-7-5-8-13(11-12)19-17(25)20-15(22)9-10-16(23)24-4-2/h5,7-11H,3-4,6H2,1-2H3,(H,18,21)(H2,19,20,22,25)/b10-9+.
What are the key properties of ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate?
ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 363.44 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 17187709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).