ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate

C22H23N3O5S — CID 4941733

IUPACethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C22H23N3O5S/c1-3-29-16-11-9-15(10-12-16)23-21(28)17-7-5-6-8-18(17)24-22(31)25-19(26)13-14-20(27)30-4-2/h5-14H,3-4H2,1-2H3,(H,23,28)(H2,24,25,26,31)
InChIKeyJQNNGGFVMWCNKL-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.27
Rot. Bonds8

About ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate

ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 4941733) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
PubChem CID4941733
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Nameethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C22H23N3O5S/c1-3-29-16-11-9-15(10-12-16)23-21(28)17-7-5-6-8-18(17)24-22(31)25-19(26)13-14-20(27)30-4-2/h5-14H,3-4H2,1-2H3,(H,23,28)(H2,24,25,26,31)
InChIKeyJQNNGGFVMWCNKL-UHFFFAOYSA-N
XLogP3.27
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234960
ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17354114
N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6234826
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
CID 6234822
ethyl (E)-4-[[2-(2-hydroxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17351299
ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4930693
ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4939903
N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methylbenzamide
CID 4941456
3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 4941688
N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4941693
N-(4-ethoxyphenyl)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17227107
2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
CID 4941739

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate (CID 4941733) is ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccc(OCC)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is JQNNGGFVMWCNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-3-29-16-11-9-15(10-12-16)23-21(28)17-7-5-6-8-18(17)24-22(31)25-19(26)13-14-20(27)30-4-2/h5-14H,3-4H2,1-2H3,(H,23,28)(H2,24,25,26,31).
What are the key properties of ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate?
ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 441.51 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 4941733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).