[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C14H11ClFNO3S — CID 2502457

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C14H11ClFNO3S/c1-8-4-5-21-13(8)14(19)20-7-12(18)17-11-3-2-9(16)6-10(11)15/h2-6H,7H2,1H3,(H,17,18)
InChIKeyYHWBFONPQQWTIK-UHFFFAOYSA-N
MW327.76 g/mol
LogP3.64
Rot. Bonds4

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2502457) has the molecular formula C14H11ClFNO3S and a molecular weight of 327.76 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2502457
Molecular FormulaC14H11ClFNO3S
Molecular Weight327.76 g/mol
Exact Mass327.01
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C14H11ClFNO3S/c1-8-4-5-21-13(8)14(19)20-7-12(18)17-11-3-2-9(16)6-10(11)15/h2-6H,7H2,1H3,(H,17,18)
InChIKeyYHWBFONPQQWTIK-UHFFFAOYSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835065
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2715202
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2433030
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate
CID 2351108
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538331
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate
CID 7837722
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2578802
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735355
[2-(3-chloroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502493

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2502457) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is YHWBFONPQQWTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3S/c1-8-4-5-21-13(8)14(19)20-7-12(18)17-11-3-2-9(16)6-10(11)15/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 327.76 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2502457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).