2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid

C20H20N2O3S — CID 134706033

IUPAC2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid
SMILESO=C(O)C(c1cc2ccccc2s1)N1CCC(O)(c2ccccn2)CC1
InChIInChI=1S/C20H20N2O3S/c23-19(24)18(16-13-14-5-1-2-6-15(14)26-16)22-11-8-20(25,9-12-22)17-7-3-4-10-21-17/h1-7,10,13,18,25H,8-9,11-12H2,(H,23,24)
InChIKeyCYDDWNZJFBELHZ-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.41
Rot. Bonds4

About 2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid

2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid (PubChem CID 134706033) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid
PubChem CID134706033
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid
SMILESO=C(O)C(c1cc2ccccc2s1)N1CCC(O)(c2ccccn2)CC1
InChIInChI=1S/C20H20N2O3S/c23-19(24)18(16-13-14-5-1-2-6-15(14)26-16)22-11-8-20(25,9-12-22)17-7-3-4-10-21-17/h1-7,10,13,18,25H,8-9,11-12H2,(H,23,24)
InChIKeyCYDDWNZJFBELHZ-UHFFFAOYSA-N
XLogP3.41
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid?
The IUPAC name of 2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid (CID 134706033) is 2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid is O=C(O)C(c1cc2ccccc2s1)N1CCC(O)(c2ccccn2)CC1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid?
The InChIKey is CYDDWNZJFBELHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c23-19(24)18(16-13-14-5-1-2-6-15(14)26-16)22-11-8-20(25,9-12-22)17-7-3-4-10-21-17/h1-7,10,13,18,25H,8-9,11-12H2,(H,23,24).
What are the key properties of 2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid?
2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid has a molecular weight of 368.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetic acid is sourced from PubChem (CID 134706033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).