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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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).