1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid

C16H17NO3S — CID 106741898

IUPAC1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H17NO3S/c1-10-8-12(16(19)20)6-7-17(10)15(18)14-9-11-4-2-3-5-13(11)21-14/h2-5,9-10,12H,6-8H2,1H3,(H,19,20)
InChIKeyXYYDIFFFSHJSHI-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.23
Rot. Bonds2

About 1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid

1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 106741898) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID106741898
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H17NO3S/c1-10-8-12(16(19)20)6-7-17(10)15(18)14-9-11-4-2-3-5-13(11)21-14/h2-5,9-10,12H,6-8H2,1H3,(H,19,20)
InChIKeyXYYDIFFFSHJSHI-UHFFFAOYSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid (CID 106741898) is 1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is XYYDIFFFSHJSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10-8-12(16(19)20)6-7-17(10)15(18)14-9-11-4-2-3-5-13(11)21-14/h2-5,9-10,12H,6-8H2,1H3,(H,19,20).
What are the key properties of 1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid?
1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106741898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).