[2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C18H16F2O3S — CID 2503441

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@H]1CCc2sc(C(=O)OCC(=O)c3ccc(F)c(F)c3)cc2C1
InChIInChI=1S/C18H16F2O3S/c1-10-2-5-16-12(6-10)8-17(24-16)18(22)23-9-15(21)11-3-4-13(19)14(20)7-11/h3-4,7-8,10H,2,5-6,9H2,1H3/t10-/m0/s1
InChIKeyZXXAIKGMLPVMDS-JTQLQIEISA-N
MW350.39 g/mol
LogP4.19
Rot. Bonds4

About [2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 2503441) has the molecular formula C18H16F2O3S and a molecular weight of 350.39 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID2503441
Molecular FormulaC18H16F2O3S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@H]1CCc2sc(C(=O)OCC(=O)c3ccc(F)c(F)c3)cc2C1
InChIInChI=1S/C18H16F2O3S/c1-10-2-5-16-12(6-10)8-17(24-16)18(22)23-9-15(21)11-3-4-13(19)14(20)7-11/h3-4,7-8,10H,2,5-6,9H2,1H3/t10-/m0/s1
InChIKeyZXXAIKGMLPVMDS-JTQLQIEISA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4008125
[2-(4-methoxyphenyl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4833438
[2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7042560
[2-(4-acetamidophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792177
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2572720
[2-(2,6-difluoroanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16515813
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
[2-(methylamino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792142
(4-carbamoylphenyl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 27356353
(4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 27356354
[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2516526
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402164

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 2503441) is [2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is C[C@H]1CCc2sc(C(=O)OCC(=O)c3ccc(F)c(F)c3)cc2C1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is ZXXAIKGMLPVMDS-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16F2O3S/c1-10-2-5-16-12(6-10)8-17(24-16)18(22)23-9-15(21)11-3-4-13(19)14(20)7-11/h3-4,7-8,10H,2,5-6,9H2,1H3/t10-/m0/s1.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 350.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2503441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).