[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C21H14ClNO4S — CID 8835401

IUPAC[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESO=C1Cc2cc(C(=O)COC(=O)/C=C/c3sc4ccccc4c3Cl)ccc2N1
InChIInChI=1S/C21H14ClNO4S/c22-21-14-3-1-2-4-17(14)28-18(21)7-8-20(26)27-11-16(24)12-5-6-15-13(9-12)10-19(25)23-15/h1-9H,10-11H2,(H,23,25)/b8-7+
InChIKeyFLFPCYIPJHKQMT-BQYQJAHWSA-N
MW411.87 g/mol
LogP4.49
Rot. Bonds5

About [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 8835401) has the molecular formula C21H14ClNO4S and a molecular weight of 411.87 g/mol. Its IUPAC name is [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
PubChem CID8835401
Molecular FormulaC21H14ClNO4S
Molecular Weight411.87 g/mol
Exact Mass411.03
IUPAC Name[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESO=C1Cc2cc(C(=O)COC(=O)/C=C/c3sc4ccccc4c3Cl)ccc2N1
InChIInChI=1S/C21H14ClNO4S/c22-21-14-3-1-2-4-17(14)28-18(21)7-8-20(26)27-11-16(24)12-5-6-15-13(9-12)10-19(25)23-15/h1-9H,10-11H2,(H,23,25)/b8-7+
InChIKeyFLFPCYIPJHKQMT-BQYQJAHWSA-N
XLogP4.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.49
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-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8835359
[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673961
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721414
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666581
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 43032018
[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] 4-methoxynaphthalene-1-carboxylate
CID 8597204
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721460
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721380
[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] 2,4-dichlorobenzoate
CID 9487869
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721445
(2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721545
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721468

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 8835401) is [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is O=C1Cc2cc(C(=O)COC(=O)/C=C/c3sc4ccccc4c3Cl)ccc2N1.
What is the InChIKey of [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The InChIKey is FLFPCYIPJHKQMT-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H14ClNO4S/c22-21-14-3-1-2-4-17(14)28-18(21)7-8-20(26)27-11-16(24)12-5-6-15-13(9-12)10-19(25)23-15/h1-9H,10-11H2,(H,23,25)/b8-7+.
What are the key properties of [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 411.87 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8835401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).