ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate

C21H21N3O5S — CID 6234490

IUPACethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)NNC(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C21H21N3O5S/c1-2-28-19(26)13-12-18(25)22-21(30)24-23-20(27)16-10-6-7-11-17(16)29-14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3,(H,23,27)(H2,22,24,25,30)/b13-12+
InChIKeyFMGNORISTANQSC-OUKQBFOZSA-N
MW427.48 g/mol
LogP2.02
Rot. Bonds7

About ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate

ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate (PubChem CID 6234490) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate
PubChem CID6234490
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Nameethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)NNC(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C21H21N3O5S/c1-2-28-19(26)13-12-18(25)22-21(30)24-23-20(27)16-10-6-7-11-17(16)29-14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3,(H,23,27)(H2,22,24,25,30)/b13-12+
InChIKeyFMGNORISTANQSC-OUKQBFOZSA-N
XLogP2.02
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate
CID 3489168
2-(2-methoxyethoxy)-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17356241
(E)-3-naphthalen-1-yl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6234474
ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3489709
(E)-4-oxo-4-[2-(2-phenylmethoxybenzoyl)hydrazinyl]but-2-enoic acid
CID 6234396
ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4930693
3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938215
ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17354114
2-butoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4941310
3-chloro-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938260
N'-benzoyl-2-phenylmethoxybenzohydrazide
CID 4938014
ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234302

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate (CID 6234490) is ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate is CCOC(=O)/C=C/C(=O)NC(=S)NNC(=O)c1ccccc1OCc1ccccc1.
What is the InChIKey of ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate?
The InChIKey is FMGNORISTANQSC-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-2-28-19(26)13-12-18(25)22-21(30)24-23-20(27)16-10-6-7-11-17(16)29-14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3,(H,23,27)(H2,22,24,25,30)/b13-12+.
What are the key properties of ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate?
ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate has a molecular weight of 427.48 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate is sourced from PubChem (CID 6234490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).