2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

C19H16F2O4S — CID 7736082

IUPAC2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)OCCOc2ccc(F)cc2)sc2cccc(F)c12
InChIInChI=1S/C19H16F2O4S/c1-23-11-14-17-15(21)3-2-4-16(17)26-18(14)19(22)25-10-9-24-13-7-5-12(20)6-8-13/h2-8H,9-11H2,1H3
InChIKeyYJKCBYZXFNQTIH-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.56
Rot. Bonds7

About 2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 7736082) has the molecular formula C19H16F2O4S and a molecular weight of 378.40 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID7736082
Molecular FormulaC19H16F2O4S
Molecular Weight378.40 g/mol
Exact Mass378.07
IUPAC Name2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)OCCOc2ccc(F)cc2)sc2cccc(F)c12
InChIInChI=1S/C19H16F2O4S/c1-23-11-14-17-15(21)3-2-4-16(17)26-18(14)19(22)25-10-9-24-13-7-5-12(20)6-8-13/h2-8H,9-11H2,1H3
InChIKeyYJKCBYZXFNQTIH-UHFFFAOYSA-N
XLogP4.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379
(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736124
ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
(3-bromophenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736143
ethyl 4-fluoro-3-[(4-propanoylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7700414
dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate
CID 55388544
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 8011060
4-fluoro-3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 24538284
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
4-fluoro-3-(methoxymethyl)-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27666393
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736074
dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 55392884

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (CID 7736082) is 2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is COCc1c(C(=O)OCCOc2ccc(F)cc2)sc2cccc(F)c12.
What is the InChIKey of 2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is YJKCBYZXFNQTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O4S/c1-23-11-14-17-15(21)3-2-4-16(17)26-18(14)19(22)25-10-9-24-13-7-5-12(20)6-8-13/h2-8H,9-11H2,1H3.
What are the key properties of 2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 378.40 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7736082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).