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

C20H16Cl4N2OS — CID 22196659

IUPAC(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C20H16Cl4N2OS/c21-12-4-5-13-17(10-12)28-19(18(13)24)20(27)26-8-6-25(7-9-26)11-14-15(22)2-1-3-16(14)23/h1-5,10H,6-9,11H2
InChIKeyFOCLWUYJFZREFQ-UHFFFAOYSA-N
MW474.24 g/mol
LogP6.47
Rot. Bonds3

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

(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 22196659) has the molecular formula C20H16Cl4N2OS and a molecular weight of 474.24 g/mol. Its IUPAC name is (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID22196659
Molecular FormulaC20H16Cl4N2OS
Molecular Weight474.24 g/mol
Exact Mass471.97
IUPAC Name(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C20H16Cl4N2OS/c21-12-4-5-13-17(10-12)28-19(18(13)24)20(27)26-8-6-25(7-9-26)11-14-15(22)2-1-3-16(14)23/h1-5,10H,6-9,11H2
InChIKeyFOCLWUYJFZREFQ-UHFFFAOYSA-N
XLogP6.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.24
LogP ≤ 56.47
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
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
CID 22196754
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide
CID 22196687
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
4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid
CID 6464389
[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 30339776
N-(3-acetylphenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196721
N-(5-chloro-2-pyridinyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196762
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563072
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 22196702
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 22196717

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone (CID 22196659) is (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(Cc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is FOCLWUYJFZREFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl4N2OS/c21-12-4-5-13-17(10-12)28-19(18(13)24)20(27)26-8-6-25(7-9-26)11-14-15(22)2-1-3-16(14)23/h1-5,10H,6-9,11H2.
What are the key properties of (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 474.24 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 22196659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).