2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone

C16H19NO3S — CID 164636585

IUPAC2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1cc2ccccc2s1)N1CCC[C@@](O)(CO)C1
InChIInChI=1S/C16H19NO3S/c18-11-16(20)6-3-7-17(10-16)15(19)9-13-8-12-4-1-2-5-14(12)21-13/h1-2,4-5,8,18,20H,3,6-7,9-11H2/t16-/m0/s1
InChIKeyCQJVDZOMXLEIAY-INIZCTEOSA-N
MW305.40 g/mol
LogP1.79
Rot. Bonds3

About 2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone

2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 164636585) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID164636585
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1cc2ccccc2s1)N1CCC[C@@](O)(CO)C1
InChIInChI=1S/C16H19NO3S/c18-11-16(20)6-3-7-17(10-16)15(19)9-13-8-12-4-1-2-5-14(12)21-13/h1-2,4-5,8,18,20H,3,6-7,9-11H2/t16-/m0/s1
InChIKeyCQJVDZOMXLEIAY-INIZCTEOSA-N
XLogP1.79
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone (CID 164636585) is 2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(Cc1cc2ccccc2s1)N1CCC[C@@](O)(CO)C1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is CQJVDZOMXLEIAY-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-11-16(20)6-3-7-17(10-16)15(19)9-13-8-12-4-1-2-5-14(12)21-13/h1-2,4-5,8,18,20H,3,6-7,9-11H2/t16-/m0/s1.
What are the key properties of 2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 305.40 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 164636585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).