ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate

C21H25N3O6S — CID 6235086

IUPACethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCc1ccccc1
InChIInChI=1S/C21H25N3O6S/c1-2-29-18(26)9-8-17(25)23-21(31)24-12-11-22-20(28)16(24)14-19(27)30-13-10-15-6-4-3-5-7-15/h3-9,16H,2,10-14H2,1H3,(H,22,28)(H,23,25,31)/b9-8+
InChIKeyMSXSEDSHZMODGG-CMDGGOBGSA-N
MW447.51 g/mol
LogP0.48
Rot. Bonds8

About ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate

ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate (PubChem CID 6235086) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate
PubChem CID6235086
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Nameethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCc1ccccc1
InChIInChI=1S/C21H25N3O6S/c1-2-29-18(26)9-8-17(25)23-21(31)24-12-11-22-20(28)16(24)14-19(27)30-13-10-15-6-4-3-5-7-15/h3-9,16H,2,10-14H2,1H3,(H,22,28)(H,23,25,31)/b9-8+
InChIKeyMSXSEDSHZMODGG-CMDGGOBGSA-N
XLogP0.48
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate with MolForge

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Related Compounds

ethyl (E)-4-oxo-4-[[3-oxo-2-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbothioyl]amino]but-2-enoate
CID 6233076
2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 42426992
ethyl 4-oxo-4-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]butanoate
CID 42427005
2-phenylethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947708
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
2-phenylethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926961
2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947662
2-phenylethyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4947676
2-phenylethyl 2-[1-[(2-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950452
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4956980
2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4957743
2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426988

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate (CID 6235086) is ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate is CCOC(=O)/C=C/C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCc1ccccc1.
What is the InChIKey of ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate?
The InChIKey is MSXSEDSHZMODGG-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-2-29-18(26)9-8-17(25)23-21(31)24-12-11-22-20(28)16(24)14-19(27)30-13-10-15-6-4-3-5-7-15/h3-9,16H,2,10-14H2,1H3,(H,22,28)(H,23,25,31)/b9-8+.
What are the key properties of ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate?
ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate has a molecular weight of 447.51 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate is sourced from PubChem (CID 6235086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).