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

C19H19F2NO4S — CID 7401760

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3ccccc3OC(F)F)cc2C1
InChIInChI=1S/C19H19F2NO4S/c1-11-6-7-15-12(8-11)9-16(27-15)18(24)25-10-17(23)22-13-4-2-3-5-14(13)26-19(20)21/h2-5,9,11,19H,6-8,10H2,1H3,(H,22,23)/t11-/m1/s1
InChIKeyLNCNOEYNXVSZCK-LLVKDONJSA-N
MW395.43 g/mol
LogP4.27
Rot. Bonds6

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

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7401760) has the molecular formula C19H19F2NO4S and a molecular weight of 395.43 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7401760
Molecular FormulaC19H19F2NO4S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3ccccc3OC(F)F)cc2C1
InChIInChI=1S/C19H19F2NO4S/c1-11-6-7-15-12(8-11)9-16(27-15)18(24)25-10-17(23)22-13-4-2-3-5-14(13)26-19(20)21/h2-5,9,11,19H,6-8,10H2,1H3,(H,22,23)/t11-/m1/s1
InChIKeyLNCNOEYNXVSZCK-LLVKDONJSA-N
XLogP4.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.27
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] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7401760) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is C[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3ccccc3OC(F)F)cc2C1.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is LNCNOEYNXVSZCK-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19F2NO4S/c1-11-6-7-15-12(8-11)9-16(27-15)18(24)25-10-17(23)22-13-4-2-3-5-14(13)26-19(20)21/h2-5,9,11,19H,6-8,10H2,1H3,(H,22,23)/t11-/m1/s1.
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 4.27, 6 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] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7401760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).