2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

C26H29ClN2OS — CID 25067045

IUPAC2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1csc2ccc(Cl)cc12)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1
InChIInChI=1S/C26H29ClN2OS/c27-21-10-11-25-23(16-21)20(18-31-25)15-26(30)29-14-6-9-22(19-7-2-1-3-8-19)24(29)17-28-12-4-5-13-28/h1-3,7-8,10-11,16,18,22,24H,4-6,9,12-15,17H2/t22-,24+/m1/s1
InChIKeyQHWIORVFWIPRAT-VWNXMTODSA-N
MW453.05 g/mol
LogP5.97
Rot. Bonds5

About 2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 25067045) has the molecular formula C26H29ClN2OS and a molecular weight of 453.05 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID25067045
Molecular FormulaC26H29ClN2OS
Molecular Weight453.05 g/mol
Exact Mass452.17
IUPAC Name2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1csc2ccc(Cl)cc12)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1
InChIInChI=1S/C26H29ClN2OS/c27-21-10-11-25-23(16-21)20(18-31-25)15-26(30)29-14-6-9-22(19-7-2-1-3-8-19)24(29)17-28-12-4-5-13-28/h1-3,7-8,10-11,16,18,22,24H,4-6,9,12-15,17H2/t22-,24+/m1/s1
InChIKeyQHWIORVFWIPRAT-VWNXMTODSA-N
XLogP5.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.05
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
CID 18607196
2-benzo[b]thiophen-3-yl-N-[1-(3,4-dichlorobenzyl)pyrrolidin-3-yl]acetamide
CID 11353108
2-(1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448431
2-(5-methyl-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448469
2-(5-chloro-1-benzothiophen-3-yl)-1-[(2S,5S)-5-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448471
2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,4S)-4-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448474
2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-cyclohexyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448510
2-(5-chloro-1-benzothiophen-3-yl)-1-[(2S,3S)-3-propoxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448513
2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448514
2-(5-Chloro-1-benzothiophen-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)morpholin-4-yl]ethanone
CID 44448586
2-(5-Chloro-1-benzothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448656
2-(5-chloro-1-benzothiophen-3-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448714

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (CID 25067045) is 2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is O=C(Cc1csc2ccc(Cl)cc12)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1.
What is the InChIKey of 2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is QHWIORVFWIPRAT-VWNXMTODSA-N. The full InChI is InChI=1S/C26H29ClN2OS/c27-21-10-11-25-23(16-21)20(18-31-25)15-26(30)29-14-6-9-22(19-7-2-1-3-8-19)24(29)17-28-12-4-5-13-28/h1-3,7-8,10-11,16,18,22,24H,4-6,9,12-15,17H2/t22-,24+/m1/s1.
What are the key properties of 2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 453.05 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 25067045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).