[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate

C19H16F3NO3S — CID 55487733

IUPAC[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)C1Cc2ccccc2S1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO3S/c1-11(17(24)23-14-8-6-13(7-9-14)19(20,21)22)26-18(25)16-10-12-4-2-3-5-15(12)27-16/h2-9,11,16H,10H2,1H3,(H,23,24)
InChIKeyMAXPGAPSUDYTOT-UHFFFAOYSA-N
MW395.40 g/mol
LogP4.29
Rot. Bonds4

About [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate (PubChem CID 55487733) has the molecular formula C19H16F3NO3S and a molecular weight of 395.40 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate
PubChem CID55487733
Molecular FormulaC19H16F3NO3S
Molecular Weight395.40 g/mol
Exact Mass395.08
IUPAC Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)C1Cc2ccccc2S1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO3S/c1-11(17(24)23-14-8-6-13(7-9-14)19(20,21)22)26-18(25)16-10-12-4-2-3-5-15(12)27-16/h2-9,11,16H,10H2,1H3,(H,23,24)
InChIKeyMAXPGAPSUDYTOT-UHFFFAOYSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate (CID 55487733) is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate is CC(OC(=O)C1Cc2ccccc2S1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
The InChIKey is MAXPGAPSUDYTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3S/c1-11(17(24)23-14-8-6-13(7-9-14)19(20,21)22)26-18(25)16-10-12-4-2-3-5-15(12)27-16/h2-9,11,16H,10H2,1H3,(H,23,24).
What are the key properties of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate has a molecular weight of 395.40 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55487733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).