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

C16H19NO3S — CID 43373071

IUPAC3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCOC1CCN(Cc2c(C(=O)O)sc3ccccc23)CC1
InChIInChI=1S/C16H19NO3S/c1-20-11-6-8-17(9-7-11)10-13-12-4-2-3-5-14(12)21-15(13)16(18)19/h2-5,11H,6-10H2,1H3,(H,18,19)
InChIKeyDLIZCWWXMQSFRY-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.21
Rot. Bonds4

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

3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 43373071) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID43373071
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCOC1CCN(Cc2c(C(=O)O)sc3ccccc23)CC1
InChIInChI=1S/C16H19NO3S/c1-20-11-6-8-17(9-7-11)10-13-12-4-2-3-5-14(12)21-15(13)16(18)19/h2-5,11H,6-10H2,1H3,(H,18,19)
InChIKeyDLIZCWWXMQSFRY-UHFFFAOYSA-N
XLogP3.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (CID 43373071) is 3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is COC1CCN(Cc2c(C(=O)O)sc3ccccc23)CC1.
What is the InChIKey of 3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is DLIZCWWXMQSFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-20-11-6-8-17(9-7-11)10-13-12-4-2-3-5-14(12)21-15(13)16(18)19/h2-5,11H,6-10H2,1H3,(H,18,19).
What are the key properties of 3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43373071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).