1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone

C18H23NO2S — CID 125144435

IUPAC1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone
SMILESCC(C)[C@@]1(CO)CCCN(C(=O)c2csc3ccccc23)C1
InChIInChI=1S/C18H23NO2S/c1-13(2)18(12-20)8-5-9-19(11-18)17(21)15-10-22-16-7-4-3-6-14(15)16/h3-4,6-7,10,13,20H,5,8-9,11-12H2,1-2H3/t18-/m0/s1
InChIKeyYLNRCZMPIQSNEM-SFHVURJKSA-N
MW317.45 g/mol
LogP3.77
Rot. Bonds3

About 1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone

1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone (PubChem CID 125144435) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone
PubChem CID125144435
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone
SMILESCC(C)[C@@]1(CO)CCCN(C(=O)c2csc3ccccc23)C1
InChIInChI=1S/C18H23NO2S/c1-13(2)18(12-20)8-5-9-19(11-18)17(21)15-10-22-16-7-4-3-6-14(15)16/h3-4,6-7,10,13,20H,5,8-9,11-12H2,1-2H3/t18-/m0/s1
InChIKeyYLNRCZMPIQSNEM-SFHVURJKSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone (CID 125144435) is 1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone is CC(C)[C@@]1(CO)CCCN(C(=O)c2csc3ccccc23)C1.
What is the InChIKey of 1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone?
The InChIKey is YLNRCZMPIQSNEM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-13(2)18(12-20)8-5-9-19(11-18)17(21)15-10-22-16-7-4-3-6-14(15)16/h3-4,6-7,10,13,20H,5,8-9,11-12H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone?
1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone has a molecular weight of 317.45 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 125144435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).