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

C22H23N3O4S — CID 6234302

IUPACethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H23N3O4S/c1-3-29-20(27)14-13-19(26)24-22(30)23-18-12-8-7-11-17(18)21(28)25(2)15-16-9-5-4-6-10-16/h4-14H,3,15H2,1-2H3,(H2,23,24,26,30)/b14-13+
InChIKeyONGVOTVKNQNDSQ-BUHFOSPRSA-N
MW425.51 g/mol
LogP2.89
Rot. Bonds7

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

ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 6234302) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
PubChem CID6234302
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H23N3O4S/c1-3-29-20(27)14-13-19(26)24-22(30)23-18-12-8-7-11-17(18)21(28)25(2)15-16-9-5-4-6-10-16/h4-14H,3,15H2,1-2H3,(H2,23,24,26,30)/b14-13+
InChIKeyONGVOTVKNQNDSQ-BUHFOSPRSA-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 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4930693
ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 26163163
N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide
CID 4937547
N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide
CID 6234295
ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17354114
N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4937556
ethyl (E)-4-[[2-(2-hydroxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17351299
N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
CID 4954109
N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26163913
ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928000
3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923432
N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4937543

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate (CID 6234302) is ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1.
What is the InChIKey of ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is ONGVOTVKNQNDSQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-3-29-20(27)14-13-19(26)24-22(30)23-18-12-8-7-11-17(18)21(28)25(2)15-16-9-5-4-6-10-16/h4-14H,3,15H2,1-2H3,(H2,23,24,26,30)/b14-13+.
What are the key properties of ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
ethyl (E)-4-[[2-[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-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 6234302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).