methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate

C15H17FO4S — CID 164708076

IUPACmethyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate
SMILESCOC(=O)CCC(F)c1cc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C15H17FO4S/c1-18-11-6-9-7-14(10(16)4-5-15(17)20-3)21-13(9)8-12(11)19-2/h6-8,10H,4-5H2,1-3H3
InChIKeyCABGSJRZOBGOEU-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.88
Rot. Bonds6

About methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate

methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate (PubChem CID 164708076) has the molecular formula C15H17FO4S and a molecular weight of 312.36 g/mol. Its IUPAC name is methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate.

Molecular Properties

Compound Namemethyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate
PubChem CID164708076
Molecular FormulaC15H17FO4S
Molecular Weight312.36 g/mol
Exact Mass312.08
IUPAC Namemethyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate
SMILESCOC(=O)CCC(F)c1cc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C15H17FO4S/c1-18-11-6-9-7-14(10(16)4-5-15(17)20-3)21-13(9)8-12(11)19-2/h6-8,10H,4-5H2,1-3H3
InChIKeyCABGSJRZOBGOEU-UHFFFAOYSA-N
XLogP3.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoic acid;4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluoro-N-hydroxy-N-propan-2-ylbutanamide;N-methylpropan-2-amine;sulfanylidene-[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
CID 164978681
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxy-2-methylbutanoic acid
CID 146812970
methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 134416795
methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate
CID 166928615
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide
CID 154980972
ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate
CID 67872799
(5,6-dimethoxy-1-benzothiophen-2-yl) hydrogen carbonate
CID 69363349
methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 162427295
methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate
CID 134392012
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide
CID 166928569
(4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane
CID 142319805
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone
CID 45104331

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate?
The IUPAC name of methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate (CID 164708076) is methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate.
What is the SMILES notation for methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate?
The canonical SMILES for methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate is COC(=O)CCC(F)c1cc2cc(OC)c(OC)cc2s1.
What is the InChIKey of methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate?
The InChIKey is CABGSJRZOBGOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO4S/c1-18-11-6-9-7-14(10(16)4-5-15(17)20-3)21-13(9)8-12(11)19-2/h6-8,10H,4-5H2,1-3H3.
What are the key properties of methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate?
methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate has a molecular weight of 312.36 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate is sourced from PubChem (CID 164708076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).