6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid

C22H22N2O4S — CID 125165810

IUPAC6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid
SMILESCCOC(=O)[C@H]1CCCN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)O)C1
InChIInChI=1S/C22H22N2O4S/c1-2-28-22(27)15-7-5-11-24(13-15)20-16(21(25)26)9-10-17(23-20)19-12-14-6-3-4-8-18(14)29-19/h3-4,6,8-10,12,15H,2,5,7,11,13H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyDPMZFTOCAWUGKM-HNNXBMFYSA-N
MW410.50 g/mol
LogP4.44
Rot. Bonds5

About 6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid

6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 125165810) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID125165810
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid
SMILESCCOC(=O)[C@H]1CCCN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)O)C1
InChIInChI=1S/C22H22N2O4S/c1-2-28-22(27)15-7-5-11-24(13-15)20-16(21(25)26)9-10-17(23-20)19-12-14-6-3-4-8-18(14)29-19/h3-4,6,8-10,12,15H,2,5,7,11,13H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyDPMZFTOCAWUGKM-HNNXBMFYSA-N
XLogP4.44
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

6-(1-benzothiophen-2-yl)-2-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]pyridine-3-carboxylic acid
CID 137345550
ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
CID 60631772
ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate
CID 91662062
ethyl (3R)-1-[6-(1-benzothiophen-3-yl)-3-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylate
CID 25294916
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130
ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 90609936
ethyl 1-(4-carbamoyl-6-phenylpyrimidin-2-yl)piperidine-3-carboxylate
CID 58872663
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 171989103
ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate
CID 156558103
ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 5048246
ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid (CID 125165810) is 6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid is CCOC(=O)[C@H]1CCCN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)O)C1.
What is the InChIKey of 6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is DPMZFTOCAWUGKM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-2-28-22(27)15-7-5-11-24(13-15)20-16(21(25)26)9-10-17(23-20)19-12-14-6-3-4-8-18(14)29-19/h3-4,6,8-10,12,15H,2,5,7,11,13H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid?
6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 410.50 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 125165810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).