[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate

C14H8F5NO3S — CID 2351108

IUPAC[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H8F5NO3S/c1-5-2-3-24-13(5)14(22)23-4-6(21)20-12-10(18)8(16)7(15)9(17)11(12)19/h2-3H,4H2,1H3,(H,20,21)
InChIKeyVIMSBLGDIUGGGH-UHFFFAOYSA-N
MW365.28 g/mol
LogP3.55
Rot. Bonds4

About [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate

[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2351108) has the molecular formula C14H8F5NO3S and a molecular weight of 365.28 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate
PubChem CID2351108
Molecular FormulaC14H8F5NO3S
Molecular Weight365.28 g/mol
Exact Mass365.01
IUPAC Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H8F5NO3S/c1-5-2-3-24-13(5)14(22)23-4-6(21)20-12-10(18)8(16)7(15)9(17)11(12)19/h2-3H,4H2,1H3,(H,20,21)
InChIKeyVIMSBLGDIUGGGH-UHFFFAOYSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837716
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835065
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502457
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate
CID 7837722
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2433030
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835033
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2430405
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2715202
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837711
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 41162093
[2-(3-chloroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502493
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008807

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate (CID 2351108) is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is VIMSBLGDIUGGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F5NO3S/c1-5-2-3-24-13(5)14(22)23-4-6(21)20-12-10(18)8(16)7(15)9(17)11(12)19/h2-3H,4H2,1H3,(H,20,21).
What are the key properties of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate?
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 365.28 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2351108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).