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

C21H19ClN2O2S — CID 1245042

IUPAC1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)cc1
InChIInChI=1S/C21H19ClN2O2S/c1-14(25)15-6-8-16(9-7-15)23-10-12-24(13-11-23)21(26)20-19(22)17-4-2-3-5-18(17)27-20/h2-9H,10-13H2,1H3
InChIKeyIXSHNQFWDRGGEV-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.72
Rot. Bonds3

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

1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 1245042) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
PubChem CID1245042
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)cc1
InChIInChI=1S/C21H19ClN2O2S/c1-14(25)15-6-8-16(9-7-15)23-10-12-24(13-11-23)21(26)20-19(22)17-4-2-3-5-18(17)27-20/h2-9H,10-13H2,1H3
InChIKeyIXSHNQFWDRGGEV-UHFFFAOYSA-N
XLogP4.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 5141239
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17117860
(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154
(3-chloro-1-benzothiophen-2-yl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2968044
3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17273895
3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 19715642
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297279
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
1-[4-[4-(4-chlorothieno[3,2-c]quinoline-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 46256111
[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone
CID 41309789
1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 6733703

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone (CID 1245042) is 1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)cc1.
What is the InChIKey of 1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is IXSHNQFWDRGGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-14(25)15-6-8-16(9-7-15)23-10-12-24(13-11-23)21(26)20-19(22)17-4-2-3-5-18(17)27-20/h2-9H,10-13H2,1H3.
What are the key properties of 1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 398.92 g/mol, XLogP of 4.72, 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-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 1245042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).