[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C20H16ClNO4S — CID 2438464

IUPAC[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C20H16ClNO4S/c1-13-9-10-27-19(13)20(24)25-12-18(23)22-16-11-14(21)7-8-17(16)26-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,22,23)
InChIKeyFFMMQMJAJYCHTL-UHFFFAOYSA-N
MW401.87 g/mol
LogP5.30
Rot. Bonds6

About [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2438464) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2438464
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Name[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C20H16ClNO4S/c1-13-9-10-27-19(13)20(24)25-12-18(23)22-16-11-14(21)7-8-17(16)26-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,22,23)
InChIKeyFFMMQMJAJYCHTL-UHFFFAOYSA-N
XLogP5.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.87
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4853195
[2-(3-chloroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502493
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 4802995
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2433030
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502457
[2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835066
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835065
N-(5-chloro-2-phenoxyphenyl)-2-(2-propoxyphenoxy)acetamide
CID 18277509
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7504646
[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 41164066
N-(5-chloro-2-phenoxyphenyl)-2,5-dimethylbenzamide
CID 100657509
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2715202

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2438464) is [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is FFMMQMJAJYCHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c1-13-9-10-27-19(13)20(24)25-12-18(23)22-16-11-14(21)7-8-17(16)26-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 401.87 g/mol, XLogP of 5.30, 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-phenoxyanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2438464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).