[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C16H14ClNO4S — CID 8653720

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C16H14ClNO4S/c1-21-14-6-4-11(17)9-13(14)18-15(19)10-22-16(20)7-5-12-3-2-8-23-12/h2-9H,10H2,1H3,(H,18,19)/b7-5+
InChIKeyJDTSXNMLIWSVTG-FNORWQNLSA-N
MW351.81 g/mol
LogP3.61
Rot. Bonds6

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8653720) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8653720
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C16H14ClNO4S/c1-21-14-6-4-11(17)9-13(14)18-15(19)10-22-16(20)7-5-12-3-2-8-23-12/h2-9H,10H2,1H3,(H,18,19)/b7-5+
InChIKeyJDTSXNMLIWSVTG-FNORWQNLSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.61
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-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2494858
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 4997885
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 3278809
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567217
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653663
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 71953929
(E)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 2101513
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648214
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 921834
(E)-N-(2-methoxy-5-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 887907
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8650393
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 42967097

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8653720) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is COc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1cccs1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is JDTSXNMLIWSVTG-FNORWQNLSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c1-21-14-6-4-11(17)9-13(14)18-15(19)10-22-16(20)7-5-12-3-2-8-23-12/h2-9H,10H2,1H3,(H,18,19)/b7-5+.
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 351.81 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8653720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).