[2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C17H9ClF2O3S — CID 8666920

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(F)ccc2c1Cl)c1cccc(F)c1
InChIInChI=1S/C17H9ClF2O3S/c18-15-12-5-4-11(20)7-14(12)24-16(15)17(22)23-8-13(21)9-2-1-3-10(19)6-9/h1-7H,8H2
InChIKeyKHSQIFZYKKAAHB-UHFFFAOYSA-N
MW366.77 g/mol
LogP4.87
Rot. Bonds4

About [2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8666920) has the molecular formula C17H9ClF2O3S and a molecular weight of 366.77 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8666920
Molecular FormulaC17H9ClF2O3S
Molecular Weight366.77 g/mol
Exact Mass365.99
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(F)ccc2c1Cl)c1cccc(F)c1
InChIInChI=1S/C17H9ClF2O3S/c18-15-12-5-4-11(20)7-14(12)24-16(15)17(22)23-8-13(21)9-2-1-3-10(19)6-9/h1-7H,8H2
InChIKeyKHSQIFZYKKAAHB-UHFFFAOYSA-N
XLogP4.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.77
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2357974
(2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569247
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4241051
[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2369999
[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 7395428
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4590844
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569231
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8762596
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 993999
(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 26101594
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 24530456

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 8666920) is [2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)c1cccc(F)c1.
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is KHSQIFZYKKAAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF2O3S/c18-15-12-5-4-11(20)7-14(12)24-16(15)17(22)23-8-13(21)9-2-1-3-10(19)6-9/h1-7H,8H2.
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 366.77 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).