1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone

C18H24N2O3S — CID 95613755

IUPAC1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESCCOC[C@@H](O)CN1CCN(C(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C18H24N2O3S/c1-2-23-13-15(21)12-19-7-9-20(10-8-19)18(22)17-11-14-5-3-4-6-16(14)24-17/h3-6,11,15,21H,2,7-10,12-13H2,1H3/t15-/m0/s1
InChIKeyACPIHBYDJLXPOI-HNNXBMFYSA-N
MW348.47 g/mol
LogP2.06
Rot. Bonds6

About 1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone

1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone (PubChem CID 95613755) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone
PubChem CID95613755
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESCCOC[C@@H](O)CN1CCN(C(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C18H24N2O3S/c1-2-23-13-15(21)12-19-7-9-20(10-8-19)18(22)17-11-14-5-3-4-6-16(14)24-17/h3-6,11,15,21H,2,7-10,12-13H2,1H3/t15-/m0/s1
InChIKeyACPIHBYDJLXPOI-HNNXBMFYSA-N
XLogP2.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzothiophen-2-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 80660821
[4-(2-amino-2-methylpropyl)piperazin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 120858098
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 95613674
[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 95347650
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 95322537
(2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95322496
1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308320
(2R)-1-[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 95341869
(2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 95341872
1-benzothiophen-2-yl-(4-phenylpiperazin-1-yl)methanone
CID 7578142
1-benzothiophen-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251070
1-[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 95322523

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone (CID 95613755) is 1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone is CCOC[C@@H](O)CN1CCN(C(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone?
The InChIKey is ACPIHBYDJLXPOI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-2-23-13-15(21)12-19-7-9-20(10-8-19)18(22)17-11-14-5-3-4-6-16(14)24-17/h3-6,11,15,21H,2,7-10,12-13H2,1H3/t15-/m0/s1.
What are the key properties of 1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone?
1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone has a molecular weight of 348.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone is sourced from PubChem (CID 95613755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).