5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid

C17H21NO3S — CID 68728287

IUPAC5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid
SMILESCC(C)N1CCC(Oc2ccc3sc(C(=O)O)cc3c2)CC1
InChIInChI=1S/C17H21NO3S/c1-11(2)18-7-5-13(6-8-18)21-14-3-4-15-12(9-14)10-16(22-15)17(19)20/h3-4,9-11,13H,5-8H2,1-2H3,(H,19,20)
InChIKeyUHPACWRPYJYPGQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.85
Rot. Bonds4

About 5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid

5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid (PubChem CID 68728287) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid
PubChem CID68728287
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid
SMILESCC(C)N1CCC(Oc2ccc3sc(C(=O)O)cc3c2)CC1
InChIInChI=1S/C17H21NO3S/c1-11(2)18-7-5-13(6-8-18)21-14-3-4-15-12(9-14)10-16(22-15)17(19)20/h3-4,9-11,13H,5-8H2,1-2H3,(H,19,20)
InChIKeyUHPACWRPYJYPGQ-UHFFFAOYSA-N
XLogP3.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-propan-2-ylpiperazin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalen-2-yl]methanone
CID 69070920
N-ethyl-N-methyl-6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalene-2-carboxamide
CID 69061667
[6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalen-1-yl]-pyrrolidin-1-ylmethanone
CID 44578678
(4-propan-2-ylpiperazin-1-yl)-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
CID 69284738
[6-(1-propan-2-ylpiperidin-4-yl)oxyquinolin-2-yl]-thiomorpholin-4-ylmethanone
CID 11718271
[6-(1-propan-2-ylpiperidin-4-yl)oxyquinolin-2-yl]-pyrrolidin-1-ylmethanone
CID 11617590
(4-cyclopentylpiperazin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalen-2-yl]methanone
CID 69067801
methyl 4-[1-propan-2-yl-5-(1-propan-2-ylpiperidin-4-yl)oxyindole-2-carbonyl]piperazine-1-carboxylate
CID 24959291
[6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalen-2-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate
CID 69324997
(4-methoxypiperidin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxyquinolin-2-yl]methanone
CID 11654491
methyl 5-(1-propan-2-ylpyrrolidin-3-yl)oxy-1H-indole-2-carboxylate
CID 150365162
[6-(1-propan-2-ylpyrrolidin-3-yl)oxynaphthalen-2-yl]-thiomorpholin-4-ylmethanone
CID 69071505

Frequently Asked Questions

What is the IUPAC name of 5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid (CID 68728287) is 5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid is CC(C)N1CCC(Oc2ccc3sc(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is UHPACWRPYJYPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-11(2)18-7-5-13(6-8-18)21-14-3-4-15-12(9-14)10-16(22-15)17(19)20/h3-4,9-11,13H,5-8H2,1-2H3,(H,19,20).
What are the key properties of 5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid?
5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 68728287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).