[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C20H21F2NO4S — CID 7728183

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@H]1CCc2sc(C(=O)OCC(=O)Nc3ccccc3OC(F)F)cc2C1
InChIInChI=1S/C20H21F2NO4S/c1-2-12-7-8-16-13(9-12)10-17(28-16)19(25)26-11-18(24)23-14-5-3-4-6-15(14)27-20(21)22/h3-6,10,12,20H,2,7-9,11H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyWKLXGPCWINOQPU-LBPRGKRZSA-N
MW409.45 g/mol
LogP4.66
Rot. Bonds7

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7728183) has the molecular formula C20H21F2NO4S and a molecular weight of 409.45 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7728183
Molecular FormulaC20H21F2NO4S
Molecular Weight409.45 g/mol
Exact Mass409.12
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@H]1CCc2sc(C(=O)OCC(=O)Nc3ccccc3OC(F)F)cc2C1
InChIInChI=1S/C20H21F2NO4S/c1-2-12-7-8-16-13(9-12)10-17(28-16)19(25)26-11-18(24)23-14-5-3-4-6-15(14)27-20(21)22/h3-6,10,12,20H,2,7-9,11H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyWKLXGPCWINOQPU-LBPRGKRZSA-N
XLogP4.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7728183) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC[C@H]1CCc2sc(C(=O)OCC(=O)Nc3ccccc3OC(F)F)cc2C1.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is WKLXGPCWINOQPU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21F2NO4S/c1-2-12-7-8-16-13(9-12)10-17(28-16)19(25)26-11-18(24)23-14-5-3-4-6-15(14)27-20(21)22/h3-6,10,12,20H,2,7-9,11H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7728183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).