(5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C19H14ClFO4S — CID 3655517

IUPAC(5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H14ClFO4S/c1-10(22)11-3-6-15(24-2)12(7-11)9-25-19(23)18-17(20)14-5-4-13(21)8-16(14)26-18/h3-8H,9H2,1-2H3
InChIKeyUZSMYCMANARWCF-UHFFFAOYSA-N
MW392.84 g/mol
LogP5.26
Rot. Bonds5

About (5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 3655517) has the molecular formula C19H14ClFO4S and a molecular weight of 392.84 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID3655517
Molecular FormulaC19H14ClFO4S
Molecular Weight392.84 g/mol
Exact Mass392.03
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H14ClFO4S/c1-10(22)11-3-6-15(24-2)12(7-11)9-25-19(23)18-17(20)14-5-4-13(21)8-16(14)26-18/h3-8H,9H2,1-2H3
InChIKeyUZSMYCMANARWCF-UHFFFAOYSA-N
XLogP5.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.84
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 26101594
(5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512568
1-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 60627011
(5-acetyl-2-methoxyphenyl)methyl 2,3-dichlorobenzoate
CID 2693177
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
(5-acetyl-2-methoxyphenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 2121117
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 3626414
(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235428
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
(5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253721
(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824780
(5-acetyl-2-methoxyphenyl)methyl 5-chloro-2-hydroxybenzoate
CID 2602816

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 3655517) is (5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is UZSMYCMANARWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFO4S/c1-10(22)11-3-6-15(24-2)12(7-11)9-25-19(23)18-17(20)14-5-4-13(21)8-16(14)26-18/h3-8H,9H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 392.84 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3655517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).