(4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C18H13FO4S — CID 7602850

IUPAC(4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2sc3cccc(F)c3c2C)cc1
InChIInChI=1S/C18H13FO4S/c1-10-15-13(19)4-3-5-14(15)24-16(10)18(21)23-12-8-6-11(7-9-12)17(20)22-2/h3-9H,1-2H3
InChIKeyFFQJAAJXLCJUEX-UHFFFAOYSA-N
MW344.36 g/mol
LogP4.35
Rot. Bonds3

About (4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

(4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 7602850) has the molecular formula C18H13FO4S and a molecular weight of 344.36 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID7602850
Molecular FormulaC18H13FO4S
Molecular Weight344.36 g/mol
Exact Mass344.05
IUPAC Name(4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2sc3cccc(F)c3c2C)cc1
InChIInChI=1S/C18H13FO4S/c1-10-15-13(19)4-3-5-14(15)24-16(10)18(21)23-12-8-6-11(7-9-12)17(20)22-2/h3-9H,1-2H3
InChIKeyFFQJAAJXLCJUEX-UHFFFAOYSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate
CID 55388544
4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 7129158
(4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 28541963
N'-benzoyl-4-fluoro-3-methyl-1-benzothiophene-2-carbohydrazide
CID 18196797
[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062165
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 55386384
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103895373
4-fluoro-N-(2-fluorophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8777289
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072689
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128
4-fluoro-N-(2-methoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8776982

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 7602850) is (4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is COC(=O)c1ccc(OC(=O)c2sc3cccc(F)c3c2C)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is FFQJAAJXLCJUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO4S/c1-10-15-13(19)4-3-5-14(15)24-16(10)18(21)23-12-8-6-11(7-9-12)17(20)22-2/h3-9H,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
(4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 344.36 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7602850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).