[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C23H19ClN2O4S — CID 36698957

IUPAC[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1sc2ccccc2c1Cl)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C23H19ClN2O4S/c24-23-17-7-1-2-8-18(17)31-19(23)10-11-22(29)30-14-20(27)25-15-5-3-6-16(13-15)26-12-4-9-21(26)28/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,25,27)/b11-10+
InChIKeyKEDDFRNWMRSCCB-ZHACJKMWSA-N
MW454.94 g/mol
LogP4.88
Rot. Bonds6

About [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 36698957) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
PubChem CID36698957
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC Name[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1sc2ccccc2c1Cl)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C23H19ClN2O4S/c24-23-17-7-1-2-8-18(17)31-19(23)10-11-22(29)30-14-20(27)25-15-5-3-6-16(13-15)26-12-4-9-21(26)28/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,25,27)/b11-10+
InChIKeyKEDDFRNWMRSCCB-ZHACJKMWSA-N
XLogP4.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 41446737
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608276
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2,2-dimethylpropanoate
CID 7686879
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16577522
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-(hydroxymethyl)benzoate
CID 36572037
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721468
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 43032018
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8835359
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721516
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-methoxy-5-methylbenzoate
CID 36707531
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721484
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-cyclohexylbutanoate
CID 24567250

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 36698957) is [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1sc2ccccc2c1Cl)Nc1cccc(N2CCCC2=O)c1.
What is the InChIKey of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The InChIKey is KEDDFRNWMRSCCB-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c24-23-17-7-1-2-8-18(17)31-19(23)10-11-22(29)30-14-20(27)25-15-5-3-6-16(13-15)26-12-4-9-21(26)28/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,25,27)/b11-10+.
What are the key properties of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 454.94 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 36698957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).