1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid

C16H17NO3S — CID 122118282

IUPAC1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccc3sccc3c2)C1
InChIInChI=1S/C16H17NO3S/c1-10-6-13(16(19)20)9-17(8-10)15(18)12-2-3-14-11(7-12)4-5-21-14/h2-5,7,10,13H,6,8-9H2,1H3,(H,19,20)
InChIKeyKNPZKTMPFSWAQG-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.08
Rot. Bonds2

About 1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid

1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118282) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122118282
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccc3sccc3c2)C1
InChIInChI=1S/C16H17NO3S/c1-10-6-13(16(19)20)9-17(8-10)15(18)12-2-3-14-11(7-12)4-5-21-14/h2-5,7,10,13H,6,8-9H2,1H3,(H,19,20)
InChIKeyKNPZKTMPFSWAQG-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118299
1-(1,3-dihydro-2-benzofuran-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118428
5-methyl-1-(quinoline-6-carbonyl)piperidine-3-carboxylic acid
CID 122117740
5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119170
1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119202
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
1-[4-(carbamoylamino)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119371
5-methyl-1-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122117261
1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122116998
1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119554
1-(3-fluoro-5-methylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118872

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid (CID 122118282) is 1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2ccc3sccc3c2)C1.
What is the InChIKey of 1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is KNPZKTMPFSWAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10-6-13(16(19)20)9-17(8-10)15(18)12-2-3-14-11(7-12)4-5-21-14/h2-5,7,10,13H,6,8-9H2,1H3,(H,19,20).
What are the key properties of 1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid?
1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).