[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone

C20H17BrCl2N2OS — CID 22196754

IUPAC[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C20H17BrCl2N2OS/c21-14-3-1-2-13(10-14)12-24-6-8-25(9-7-24)20(26)19-18(23)16-5-4-15(22)11-17(16)27-19/h1-5,10-11H,6-9,12H2
InChIKeyVBWDJMALCIIECV-UHFFFAOYSA-N
MW484.25 g/mol
LogP5.93
Rot. Bonds3

About [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone (PubChem CID 22196754) has the molecular formula C20H17BrCl2N2OS and a molecular weight of 484.25 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
PubChem CID22196754
Molecular FormulaC20H17BrCl2N2OS
Molecular Weight484.25 g/mol
Exact Mass481.96
IUPAC Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C20H17BrCl2N2OS/c21-14-3-1-2-13(10-14)12-24-6-8-25(9-7-24)20(26)19-18(23)16-5-4-15(22)11-17(16)27-19/h1-5,10-11H,6-9,12H2
InChIKeyVBWDJMALCIIECV-UHFFFAOYSA-N
XLogP5.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.25
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 22196652
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 22196659
[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 30339776
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 22196767
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 22196774
N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196684
1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249025
(5-bromo-2-fluorophenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642632
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide
CID 22196687
(3-bromophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325535
N-(3-acetylphenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196721
4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid
CID 6464389

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone (CID 22196754) is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone is O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone?
The InChIKey is VBWDJMALCIIECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl2N2OS/c21-14-3-1-2-13(10-14)12-24-6-8-25(9-7-24)20(26)19-18(23)16-5-4-15(22)11-17(16)27-19/h1-5,10-11H,6-9,12H2.
What are the key properties of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone?
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone has a molecular weight of 484.25 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 22196754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).