2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone

C21H23NO2S — CID 134006194

IUPAC2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
SMILESO=C(C1Cc2ccccc2S1)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C21H23NO2S/c23-20(15-6-2-1-3-7-15)16-10-12-22(13-11-16)21(24)19-14-17-8-4-5-9-18(17)25-19/h1-9,16,19-20,23H,10-14H2
InChIKeyLKCUGMBMOFRUPC-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.68
Rot. Bonds3

About 2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone

2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone (PubChem CID 134006194) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
PubChem CID134006194
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
SMILESO=C(C1Cc2ccccc2S1)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C21H23NO2S/c23-20(15-6-2-1-3-7-15)16-10-12-22(13-11-16)21(24)19-14-17-8-4-5-9-18(17)25-19/h1-9,16,19-20,23H,10-14H2
InChIKeyLKCUGMBMOFRUPC-UHFFFAOYSA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one
CID 5470809
1-[4-[(4-Fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 72041389
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide
CID 101089528
3-[(2R,3S,4R)-4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102511990
(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenyl-2-thiophen-2-ylpropanamide
CID 134918159
(3aS,9R,9aS)-2-benzyl-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260065
(3aS,9R,9aS)-2-benzyl-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260072
[4-[(4-Fluorophenyl)-hydroxymethyl]piperidin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
CID 86900750
3-(4-Fluorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 86927653
1-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 95980834
1-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 95980835
1-[4-[(4-Fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 111109333

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone (CID 134006194) is 2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone is O=C(C1Cc2ccccc2S1)N1CCC(C(O)c2ccccc2)CC1.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is LKCUGMBMOFRUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c23-20(15-6-2-1-3-7-15)16-10-12-22(13-11-16)21(24)19-14-17-8-4-5-9-18(17)25-19/h1-9,16,19-20,23H,10-14H2.
What are the key properties of 2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone?
2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 353.49 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-2-yl-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 134006194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).