ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate

C21H21NO4S — CID 19318472

IUPACethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate
SMILESCCOC(=O)CC(=O)CSc1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C21H21NO4S/c1-2-26-21(25)14-18(23)15-27-19-10-6-9-17(13-19)22-20(24)12-11-16-7-4-3-5-8-16/h3-13H,2,14-15H2,1H3,(H,22,24)/b12-11+
InChIKeyOXWIQUATQDAKAN-VAWYXSNFSA-N
MW383.47 g/mol
LogP3.95
Rot. Bonds9

About ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate

ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate (PubChem CID 19318472) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate
PubChem CID19318472
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Nameethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate
SMILESCCOC(=O)CC(=O)CSc1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C21H21NO4S/c1-2-26-21(25)14-18(23)15-27-19-10-6-9-17(13-19)22-20(24)12-11-16-7-4-3-5-8-16/h3-13H,2,14-15H2,1H3,(H,22,24)/b12-11+
InChIKeyOXWIQUATQDAKAN-VAWYXSNFSA-N
XLogP3.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318471
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901917
4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 18901930
(E)-N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 19299456
(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901896
(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901911
ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate
CID 19318477
ethyl 2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetate
CID 19318459
(E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 19299446
(E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901879
ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
CID 19300473
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902061

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate?
The IUPAC name of ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate (CID 19318472) is ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate.
What is the SMILES notation for ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate?
The canonical SMILES for ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate is CCOC(=O)CC(=O)CSc1cccc(NC(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate?
The InChIKey is OXWIQUATQDAKAN-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-2-26-21(25)14-18(23)15-27-19-10-6-9-17(13-19)22-20(24)12-11-16-7-4-3-5-8-16/h3-13H,2,14-15H2,1H3,(H,22,24)/b12-11+.
What are the key properties of ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate?
ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate has a molecular weight of 383.47 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate is sourced from PubChem (CID 19318472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).