3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid

C16H19NO3S — CID 114679074

IUPAC3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC1CN(Cc2c(C(=O)O)sc3ccccc23)CCC1O
InChIInChI=1S/C16H19NO3S/c1-10-8-17(7-6-13(10)18)9-12-11-4-2-3-5-14(11)21-15(12)16(19)20/h2-5,10,13,18H,6-9H2,1H3,(H,19,20)
InChIKeyIFJPNZSDIBGMKE-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.80
Rot. Bonds3

About 3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid

3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 114679074) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID114679074
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCC1CN(Cc2c(C(=O)O)sc3ccccc23)CCC1O
InChIInChI=1S/C16H19NO3S/c1-10-8-17(7-6-13(10)18)9-12-11-4-2-3-5-14(11)21-15(12)16(19)20/h2-5,10,13,18H,6-9H2,1H3,(H,19,20)
InChIKeyIFJPNZSDIBGMKE-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (CID 114679074) is 3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is CC1CN(Cc2c(C(=O)O)sc3ccccc23)CCC1O.
What is the InChIKey of 3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is IFJPNZSDIBGMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-10-8-17(7-6-13(10)18)9-12-11-4-2-3-5-14(11)21-15(12)16(19)20/h2-5,10,13,18H,6-9H2,1H3,(H,19,20).
What are the key properties of 3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 114679074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).