1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid

C18H21NO3S — CID 110498505

IUPAC1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
SMILESCCCc1c(C(=O)N2CCC(C(=O)O)CC2)sc2ccccc12
InChIInChI=1S/C18H21NO3S/c1-2-5-14-13-6-3-4-7-15(13)23-16(14)17(20)19-10-8-12(9-11-19)18(21)22/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,21,22)
InChIKeyAZFZLRSFSBYOJY-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.79
Rot. Bonds4

About 1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid

1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid (PubChem CID 110498505) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
PubChem CID110498505
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
SMILESCCCc1c(C(=O)N2CCC(C(=O)O)CC2)sc2ccccc12
InChIInChI=1S/C18H21NO3S/c1-2-5-14-13-6-3-4-7-15(13)23-16(14)17(20)19-10-8-12(9-11-19)18(21)22/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,21,22)
InChIKeyAZFZLRSFSBYOJY-UHFFFAOYSA-N
XLogP3.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
N-cyclohexyl-3-propyl-1-benzothiophene-2-carboxamide
CID 110497075
[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone
CID 41309789
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone
CID 95830890
2-chloro-5-[(3-propyl-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 110500861
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxylic acid
CID 82364863
3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43373071
N-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110503327
3-butyl-1-benzothiophene-2-carbonyl chloride
CID 82364907
1-(3-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 24704942

Frequently Asked Questions

What is the IUPAC name of 1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid (CID 110498505) is 1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid is CCCc1c(C(=O)N2CCC(C(=O)O)CC2)sc2ccccc12.
What is the InChIKey of 1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is AZFZLRSFSBYOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-2-5-14-13-6-3-4-7-15(13)23-16(14)17(20)19-10-8-12(9-11-19)18(21)22/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,21,22).
What are the key properties of 1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid?
1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 110498505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).