[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C21H20FNO4S — CID 8958567

IUPAC[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C21H20FNO4S/c1-4-26-16-10-6-5-9-15(16)23-20(24)13(3)27-21(25)19-12(2)18-14(22)8-7-11-17(18)28-19/h5-11,13H,4H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyCBAZTPHBABJREL-ZDUSSCGKSA-N
MW401.46 g/mol
LogP4.93
Rot. Bonds6

About [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8958567) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8958567
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Name[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C21H20FNO4S/c1-4-26-16-10-6-5-9-15(16)23-20(24)13(3)27-21(25)19-12(2)18-14(22)8-7-11-17(18)28-19/h5-11,13H,4H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyCBAZTPHBABJREL-ZDUSSCGKSA-N
XLogP4.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8958523
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8958557
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46626343
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46625247
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8945064
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4103293
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824714
4-fluoro-N-(2-methoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8776982
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383460
(2R)-N-(2-ethoxyphenyl)-2-(2-methylphenoxy)propanamide
CID 837498
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666693
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 2629891

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 8958567) is [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is CCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1sc2cccc(F)c2c1C.
What is the InChIKey of [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is CBAZTPHBABJREL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-4-26-16-10-6-5-9-15(16)23-20(24)13(3)27-21(25)19-12(2)18-14(22)8-7-11-17(18)28-19/h5-11,13H,4H2,1-3H3,(H,23,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8958567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).