1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid

C16H19NO2S — CID 122124474

IUPAC1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cc2ccccc2s1
InChIInChI=1S/C16H19NO2S/c1-11-6-7-13(16(18)19)9-17(11)10-14-8-12-4-2-3-5-15(12)20-14/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyOVQSVHXEQLJXCC-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.59
Rot. Bonds3

About 1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid

1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 122124474) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid
PubChem CID122124474
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cc2ccccc2s1
InChIInChI=1S/C16H19NO2S/c1-11-6-7-13(16(18)19)9-17(11)10-14-8-12-4-2-3-5-15(12)20-14/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyOVQSVHXEQLJXCC-UHFFFAOYSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 4313757
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084211
1-(1-benzothiophen-2-ylmethyl)-2,5-dimethylpiperazine
CID 120906114
1-[(2-chlorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084082
6-methyl-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
CID 122124497
6-methyl-1-[(8-methylquinolin-6-yl)methyl]piperidine-3-carboxylic acid
CID 122124527
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
1-[(4-tert-butylphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084060
1-[(6-chloroquinolin-8-yl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124482
6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122124445
1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid
CID 122124325
(3R,6S)-1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid
CID 129470147

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid (CID 122124474) is 1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1Cc1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is OVQSVHXEQLJXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11-6-7-13(16(18)19)9-17(11)10-14-8-12-4-2-3-5-15(12)20-14/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid?
1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).