[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate

C22H19FO4S — CID 8531939

IUPAC[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate
SMILESO=C(CCc1cccs1)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2
InChIInChI=1S/C22H19FO4S/c23-18-11-16(13-25-20(24)9-8-19-7-4-10-28-19)21-17(12-18)14-26-22(27-21)15-5-2-1-3-6-15/h1-7,10-12,22H,8-9,13-14H2/t22-/m0/s1
InChIKeyFQEVKIHCKQJMAE-QFIPXVFZSA-N
MW398.46 g/mol
LogP5.17
Rot. Bonds6

About [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate (PubChem CID 8531939) has the molecular formula C22H19FO4S and a molecular weight of 398.46 g/mol. Its IUPAC name is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate
PubChem CID8531939
Molecular FormulaC22H19FO4S
Molecular Weight398.46 g/mol
Exact Mass398.10
IUPAC Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate
SMILESO=C(CCc1cccs1)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2
InChIInChI=1S/C22H19FO4S/c23-18-11-16(13-25-20(24)9-8-19-7-4-10-28-19)21-17(12-18)14-26-22(27-21)15-5-2-1-3-6-15/h1-7,10-12,22H,8-9,13-14H2/t22-/m0/s1
InChIKeyFQEVKIHCKQJMAE-QFIPXVFZSA-N
XLogP5.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate
CID 8661298
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate
CID 8568083
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate
CID 3916170
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate
CID 7776482
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2R)-2-benzamidopropanoate
CID 2568116
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2535668
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate
CID 9454718
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate
CID 8905600
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578281
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 4878130
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40942087
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 98364034

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate?
The IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate (CID 8531939) is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate.
What is the SMILES notation for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate?
The canonical SMILES for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate is O=C(CCc1cccs1)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2.
What is the InChIKey of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate?
The InChIKey is FQEVKIHCKQJMAE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19FO4S/c23-18-11-16(13-25-20(24)9-8-19-7-4-10-28-19)21-17(12-18)14-26-22(27-21)15-5-2-1-3-6-15/h1-7,10-12,22H,8-9,13-14H2/t22-/m0/s1.
What are the key properties of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate?
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate has a molecular weight of 398.46 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate is sourced from PubChem (CID 8531939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).