[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate

C18H11ClF3NO3S — CID 2359382

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H11ClF3NO3S/c19-15-10-5-1-4-8-13(10)27-16(15)17(25)26-9-14(24)23-12-7-3-2-6-11(12)18(20,21)22/h1-8H,9H2,(H,23,24)
InChIKeyPPTHLEKGTHEDGU-UHFFFAOYSA-N
MW413.80 g/mol
LogP5.37
Rot. Bonds4

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2359382) has the molecular formula C18H11ClF3NO3S and a molecular weight of 413.80 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2359382
Molecular FormulaC18H11ClF3NO3S
Molecular Weight413.80 g/mol
Exact Mass413.01
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H11ClF3NO3S/c19-15-10-5-1-4-8-13(10)27-16(15)17(25)26-9-14(24)23-12-7-3-2-6-11(12)18(20,21)22/h1-8H,9H2,(H,23,24)
InChIKeyPPTHLEKGTHEDGU-UHFFFAOYSA-N
XLogP5.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.80
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3889561
3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide
CID 22831160
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062105
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2353387
[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2369999
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4564247
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4009733
[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 7395428

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2359382) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is PPTHLEKGTHEDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3NO3S/c19-15-10-5-1-4-8-13(10)27-16(15)17(25)26-9-14(24)23-12-7-3-2-6-11(12)18(20,21)22/h1-8H,9H2,(H,23,24).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 413.80 g/mol, XLogP of 5.37, 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-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2359382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).