dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate

C21H17FO7S — CID 55388544

IUPACdimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate
SMILESCOCc1c(C(=O)Oc2cc(C(=O)OC)cc(C(=O)OC)c2)sc2cccc(F)c12
InChIInChI=1S/C21H17FO7S/c1-26-10-14-17-15(22)5-4-6-16(17)30-18(14)21(25)29-13-8-11(19(23)27-2)7-12(9-13)20(24)28-3/h4-9H,10H2,1-3H3
InChIKeyLDMURKGBDJXGST-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.98
Rot. Bonds6

About dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate

dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate (PubChem CID 55388544) has the molecular formula C21H17FO7S and a molecular weight of 432.43 g/mol. Its IUPAC name is dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate
PubChem CID55388544
Molecular FormulaC21H17FO7S
Molecular Weight432.43 g/mol
Exact Mass432.07
IUPAC Namedimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate
SMILESCOCc1c(C(=O)Oc2cc(C(=O)OC)cc(C(=O)OC)c2)sc2cccc(F)c12
InChIInChI=1S/C21H17FO7S/c1-26-10-14-17-15(22)5-4-6-16(17)30-18(14)21(25)29-13-8-11(19(23)27-2)7-12(9-13)20(24)28-3/h4-9H,10H2,1-3H3
InChIKeyLDMURKGBDJXGST-UHFFFAOYSA-N
XLogP3.98
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 55392884
propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379
(4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 7602850
ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
4-fluoro-3-(methoxymethyl)-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27666393
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
(3-bromophenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736143
2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736082
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123
N-(3,4-difluorophenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667570

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate (CID 55388544) is dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate is COCc1c(C(=O)Oc2cc(C(=O)OC)cc(C(=O)OC)c2)sc2cccc(F)c12.
What is the InChIKey of dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate?
The InChIKey is LDMURKGBDJXGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FO7S/c1-26-10-14-17-15(22)5-4-6-16(17)30-18(14)21(25)29-13-8-11(19(23)27-2)7-12(9-13)20(24)28-3/h4-9H,10H2,1-3H3.
What are the key properties of dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate?
dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate has a molecular weight of 432.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 55388544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).