[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C13H14F3NO3S — CID 2615784

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)NCC(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)7-17-11(18)6-20-12(19)10-5-8-3-1-2-4-9(8)21-10/h5H,1-4,6-7H2,(H,17,18)
InChIKeyIFXRSPWIVHQDDI-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.46
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 2615784) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID2615784
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)NCC(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)7-17-11(18)6-20-12(19)10-5-8-3-1-2-4-9(8)21-10/h5H,1-4,6-7H2,(H,17,18)
InChIKeyIFXRSPWIVHQDDI-UHFFFAOYSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 2615784) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCCC2)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is IFXRSPWIVHQDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)7-17-11(18)6-20-12(19)10-5-8-3-1-2-4-9(8)21-10/h5H,1-4,6-7H2,(H,17,18).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 321.32 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2615784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).