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

C17H10ClFO3S — CID 2642532

IUPAC[2-(2-fluorophenyl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)c1ccccc1F
InChIInChI=1S/C17H10ClFO3S/c18-15-11-6-2-4-8-14(11)23-16(15)17(21)22-9-13(20)10-5-1-3-7-12(10)19/h1-8H,9H2
InChIKeyZDHDNZCNBGPVIM-UHFFFAOYSA-N
MW348.78 g/mol
LogP4.73
Rot. Bonds4

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

[2-(2-fluorophenyl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2642532) has the molecular formula C17H10ClFO3S and a molecular weight of 348.78 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2642532
Molecular FormulaC17H10ClFO3S
Molecular Weight348.78 g/mol
Exact Mass348.00
IUPAC Name[2-(2-fluorophenyl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)c1ccccc1F
InChIInChI=1S/C17H10ClFO3S/c18-15-11-6-2-4-8-14(11)23-16(15)17(21)22-9-13(20)10-5-1-3-7-12(10)19/h1-8H,9H2
InChIKeyZDHDNZCNBGPVIM-UHFFFAOYSA-N
XLogP4.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-chlorobenzo[b]thiophene-2-carboxylate
CID 607073
(2-Amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
(2-Amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2432508
Methyl 3-chloro-6-methylbenzo(b)thiophene-2-carboxylate
CID 4154210
3-(4-Fluorophenyl)benzothieno[2,3-c]pyran-1-one
CID 42632134
ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate
CID 45104227
Ethyl 4-Chloro-1-benzothiophene-2-carboxylate
CID 45104233
ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate
CID 53233240
3-(2-Fluorophenyl)benzothieno[2,3-c]pyran-1-one
CID 42632133
2-(4-Chlorophenyl)-2-oxoethyl thiophene-2-carboxylate
CID 697556
2-(1-Benzothiophen-3-yl)ethyl 4-chlorobenzoate
CID 2732504
[2-(3-Methyl-1-benzothiophen-2-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2824106

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2642532) is [2-(2-fluorophenyl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-fluorophenyl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2-fluorophenyl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2ccccc2c1Cl)c1ccccc1F.
What is the InChIKey of [2-(2-fluorophenyl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is ZDHDNZCNBGPVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFO3S/c18-15-11-6-2-4-8-14(11)23-16(15)17(21)22-9-13(20)10-5-1-3-7-12(10)19/h1-8H,9H2.
What are the key properties of [2-(2-fluorophenyl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-(2-fluorophenyl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 348.78 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2642532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).