1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one

C22H23ClN2O2S — CID 10669519

IUPAC1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1cc(Cl)ccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C22H23ClN2O2S/c1-27-21-14-16(23)6-7-19(21)25-12-10-24(11-13-25)9-8-20(26)18-15-28-22-5-3-2-4-17(18)22/h2-7,14-15H,8-13H2,1H3
InChIKeyPPTCTUGJBXRBCN-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.96
Rot. Bonds6

About 1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one

1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 10669519) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID10669519
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1cc(Cl)ccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C22H23ClN2O2S/c1-27-21-14-16(23)6-7-19(21)25-12-10-24(11-13-25)9-8-20(26)18-15-28-22-5-3-2-4-17(18)22/h2-7,14-15H,8-13H2,1H3
InChIKeyPPTCTUGJBXRBCN-UHFFFAOYSA-N
XLogP4.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzo[b]thiophene-2-carboxamide
CID 9888555
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10473483
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10809188
1-Benzo[b]thiophen-3-yl-3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propan-1-one
CID 9842861
1-(Benzo[b]thiophen-3-yl)-3-(4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl)propan-1-one
CID 10572945
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 9118903
1-Benzo[b]thiophen-3-yl-3-[4-(4-chloro-2-methoxy-phenyl)-piperazin-1-yl]-propan-1-ol
CID 10525991
3-[4-(4-Chloro-2-methoxy-phenyl)-piperazin-1-yl]-1-(2,5-dimethyl-thiophen-3-yl)-propan-1-one
CID 10834384
3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 11730189
3-chloro-N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 16349964
N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide
CID 42625207
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 45261140

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 10669519) is 1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1cc(Cl)ccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is PPTCTUGJBXRBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-27-21-14-16(23)6-7-19(21)25-12-10-24(11-13-25)9-8-20(26)18-15-28-22-5-3-2-4-17(18)22/h2-7,14-15H,8-13H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one?
1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 414.96 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 10669519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).