[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate

C16H13F3N2O4S — CID 7837722

IUPAC[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H13F3N2O4S/c1-8-4-5-26-15(8)16(24)25-7-12(23)20-6-11(22)21-10-3-2-9(17)13(18)14(10)19/h2-5H,6-7H2,1H3,(H,20,23)(H,21,22)
InChIKeyNKVVNOKJBAJMSC-UHFFFAOYSA-N
MW386.35 g/mol
LogP2.39
Rot. Bonds6

About [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate

[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate (PubChem CID 7837722) has the molecular formula C16H13F3N2O4S and a molecular weight of 386.35 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate
PubChem CID7837722
Molecular FormulaC16H13F3N2O4S
Molecular Weight386.35 g/mol
Exact Mass386.05
IUPAC Name[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H13F3N2O4S/c1-8-4-5-26-15(8)16(24)25-7-12(23)20-6-11(22)21-10-3-2-9(17)13(18)14(10)19/h2-5H,6-7H2,1H3,(H,20,23)(H,21,22)
InChIKeyNKVVNOKJBAJMSC-UHFFFAOYSA-N
XLogP2.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835065
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate
CID 7416448
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate
CID 2351108
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 4-ethylbenzoate
CID 7364824
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502457
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008807
trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11915717
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 16524641
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2433030
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 7809229
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2527865
2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111893787

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate (CID 7837722) is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is NKVVNOKJBAJMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4S/c1-8-4-5-26-15(8)16(24)25-7-12(23)20-6-11(22)21-10-3-2-9(17)13(18)14(10)19/h2-5H,6-7H2,1H3,(H,20,23)(H,21,22).
What are the key properties of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate?
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 386.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7837722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).