1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one

C16H16Cl2N2O2S — CID 17249025

IUPAC1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C16H16Cl2N2O2S/c1-2-13(21)19-5-7-20(8-6-19)16(22)15-14(18)11-4-3-10(17)9-12(11)23-15/h3-4,9H,2,5-8H2,1H3
InChIKeySHPPZGJHUDUDPR-UHFFFAOYSA-N
MW371.29 g/mol
LogP3.90
Rot. Bonds2

About 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one

1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 17249025) has the molecular formula C16H16Cl2N2O2S and a molecular weight of 371.29 g/mol. Its IUPAC name is 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID17249025
Molecular FormulaC16H16Cl2N2O2S
Molecular Weight371.29 g/mol
Exact Mass370.03
IUPAC Name1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C16H16Cl2N2O2S/c1-2-13(21)19-5-7-20(8-6-19)16(22)15-14(18)11-4-3-10(17)9-12(11)23-15/h3-4,9H,2,5-8H2,1H3
InChIKeySHPPZGJHUDUDPR-UHFFFAOYSA-N
XLogP3.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid
CID 6464389
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563072
(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
(3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918798
(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-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772714
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
CID 22196754
[3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
CID 119486356
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4209353
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 22196702
N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196684

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one (CID 17249025) is 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1.
What is the InChIKey of 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is SHPPZGJHUDUDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O2S/c1-2-13(21)19-5-7-20(8-6-19)16(22)15-14(18)11-4-3-10(17)9-12(11)23-15/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 371.29 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 17249025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).