ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate

C22H23N3O4S — CID 26163163

IUPACethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1cccc(C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C22H23N3O4S/c1-3-29-20(27)13-12-19(26)24-22(30)23-18-11-7-10-17(14-18)21(28)25(2)15-16-8-5-4-6-9-16/h4-14H,3,15H2,1-2H3,(H2,23,24,26,30)/b13-12+
InChIKeyGWKAWMJYDVMOSV-OUKQBFOZSA-N
MW425.51 g/mol
LogP2.89
Rot. Bonds7

About ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate

ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 26163163) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
PubChem CID26163163
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1cccc(C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C22H23N3O4S/c1-3-29-20(27)13-12-19(26)24-22(30)23-18-11-7-10-17(14-18)21(28)25(2)15-16-8-5-4-6-9-16/h4-14H,3,15H2,1-2H3,(H2,23,24,26,30)/b13-12+
InChIKeyGWKAWMJYDVMOSV-OUKQBFOZSA-N
XLogP2.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
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

ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234302
N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide
CID 26163159
ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17123685
N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 43877386
N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 26163237
ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate
CID 17233713
ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17187709
3-benzamido-N-benzyl-N-methylbenzamide
CID 3936845
dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 6234837
N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
CID 54782745
3-N-benzyl-3-N-methyl-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109054531
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3502192

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate (CID 26163163) is ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NC(=S)Nc1cccc(C(=O)N(C)Cc2ccccc2)c1.
What is the InChIKey of ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is GWKAWMJYDVMOSV-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-3-29-20(27)13-12-19(26)24-22(30)23-18-11-7-10-17(14-18)21(28)25(2)15-16-8-5-4-6-9-16/h4-14H,3,15H2,1-2H3,(H2,23,24,26,30)/b13-12+.
What are the key properties of ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 425.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 26163163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).