ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate

C21H22N2O5S — CID 17123685

IUPACethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C21H22N2O5S/c1-2-26-20(25)12-11-19(24)23-21(29)22-16-7-6-10-18(15-16)28-14-13-27-17-8-4-3-5-9-17/h3-12,15H,2,13-14H2,1H3,(H2,22,23,24,29)/b12-11+
InChIKeyXSIWUNAEEKLPOD-VAWYXSNFSA-N
MW414.48 g/mol
LogP3.08
Rot. Bonds9

About ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate

ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate (PubChem CID 17123685) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
PubChem CID17123685
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Nameethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C21H22N2O5S/c1-2-26-20(25)12-11-19(24)23-21(29)22-16-7-6-10-18(15-16)28-14-13-27-17-8-4-3-5-9-17/h3-12,15H,2,13-14H2,1H3,(H2,22,23,24,29)/b12-11+
InChIKeyXSIWUNAEEKLPOD-VAWYXSNFSA-N
XLogP3.08
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[[3-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17097399
ethyl (E)-4-oxo-4-[[2-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17131049
(E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 19628831
ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4939903
ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate
CID 17098084
ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17142002
ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17187709
ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6235226
(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide
CID 17227534
N-[(3-ethoxyphenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17098406
ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 26163163
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate (CID 17123685) is ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate is CCOC(=O)/C=C/C(=O)NC(=S)Nc1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate?
The InChIKey is XSIWUNAEEKLPOD-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-2-26-20(25)12-11-19(24)23-21(29)22-16-7-6-10-18(15-16)28-14-13-27-17-8-4-3-5-9-17/h3-12,15H,2,13-14H2,1H3,(H2,22,23,24,29)/b12-11+.
What are the key properties of ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate?
ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate has a molecular weight of 414.48 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate is sourced from PubChem (CID 17123685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).