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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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).