2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone

C21H22ClN3O4S2 — CID 22108895

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C21H22ClN3O4S2/c1-15(26)25-9-8-16-4-2-3-5-17(16)18(25)14-20(27)23-10-12-24(13-11-23)31(28,29)21-7-6-19(22)30-21/h2-9,18H,10-14H2,1H3
InChIKeyCWDQNBYHLLOIEB-UHFFFAOYSA-N
MW480.01 g/mol
LogP3.20
Rot. Bonds4

About 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 22108895) has the molecular formula C21H22ClN3O4S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID22108895
Molecular FormulaC21H22ClN3O4S2
Molecular Weight480.01 g/mol
Exact Mass479.07
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C21H22ClN3O4S2/c1-15(26)25-9-8-16-4-2-3-5-17(16)18(25)14-20(27)23-10-12-24(13-11-23)31(28,29)21-7-6-19(22)30-21/h2-9,18H,10-14H2,1H3
InChIKeyCWDQNBYHLLOIEB-UHFFFAOYSA-N
XLogP3.20
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355105
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22109935
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355632
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 43054540
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9092893
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9082793
2-[2-(5-chlorothiophen-2-yl)sulfonyl-1H-isoquinolin-1-yl]acetic acid
CID 4737467
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-cyclopentylethanone
CID 7972513
1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251077
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 51868685
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 31483479
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 43034864

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone (CID 22108895) is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone is CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is CWDQNBYHLLOIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S2/c1-15(26)25-9-8-16-4-2-3-5-17(16)18(25)14-20(27)23-10-12-24(13-11-23)31(28,29)21-7-6-19(22)30-21/h2-9,18H,10-14H2,1H3.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone?
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 480.01 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 22108895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).