1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone

C21H18ClFN2O2S — CID 5141239

IUPAC1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)cc1
InChIInChI=1S/C21H18ClFN2O2S/c1-13(26)14-2-5-16(6-3-14)24-8-10-25(11-9-24)21(27)20-19(22)17-7-4-15(23)12-18(17)28-20/h2-7,12H,8-11H2,1H3
InChIKeyGDAXXCWDRDRIES-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.86
Rot. Bonds3

About 1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 5141239) has the molecular formula C21H18ClFN2O2S and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
PubChem CID5141239
Molecular FormulaC21H18ClFN2O2S
Molecular Weight416.91 g/mol
Exact Mass416.08
IUPAC Name1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)cc1
InChIInChI=1S/C21H18ClFN2O2S/c1-13(26)14-2-5-16(6-3-14)24-8-10-25(11-9-24)21(27)20-19(22)17-7-4-15(23)12-18(17)28-20/h2-7,12H,8-11H2,1H3
InChIKeyGDAXXCWDRDRIES-UHFFFAOYSA-N
XLogP4.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-Benzothien-3-ylcarbonyl)-4-(3,4-dichlorophenyl)piperazine
CID 1223722
1-{4-[4-(4,5,6,7-Tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl}ethan-1-one
CID 1245607
1-{4-[4-(2-Thienylacetyl)-1-piperazinyl]phenyl}ethanone
CID 1246653
1-[3-Fluoro-4-[3-methyl-4-(2-thienylcarbonyl)-1-piperazinyl]phenyl]ethanone
CID 2939373
3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 1086050
(3-Chloro-1-benzothiophen-2-yl)[4-(4-fluorophenyl)piperazino]methanone
CID 1326252
6-chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclohexyl)benzo[b]thiophene-2-carboxamide
CID 11306712
6-chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclopentyl)benzo[b]thiophene-2-carboxamide
CID 11443267
1-{3-Fluoro-4-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-phenyl}-ethanone
CID 672621
3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1243558
1-[(3-Chloro-6-fluoro-1-benzothien-2-yl)carbonyl]-4-phenylpiperazine
CID 2139584
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 2950400

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone (CID 5141239) is 1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)cc1.
What is the InChIKey of 1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is GDAXXCWDRDRIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O2S/c1-13(26)14-2-5-16(6-3-14)24-8-10-25(11-9-24)21(27)20-19(22)17-7-4-15(23)12-18(17)28-20/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 416.91 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 5141239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).