1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid

C23H20N2O2S — CID 174215132

IUPAC1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc3cc(-c4cc5ccccc5s4)ccc3n2)CC1
InChIInChI=1S/C23H20N2O2S/c26-23(27)15-9-11-25(12-10-15)22-8-6-16-13-18(5-7-19(16)24-22)21-14-17-3-1-2-4-20(17)28-21/h1-8,13-15H,9-12H2,(H,26,27)
InChIKeyBELBJJGSQLQSDU-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.42
Rot. Bonds3

About 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid

1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid (PubChem CID 174215132) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid
PubChem CID174215132
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc3cc(-c4cc5ccccc5s4)ccc3n2)CC1
InChIInChI=1S/C23H20N2O2S/c26-23(27)15-9-11-25(12-10-15)22-8-6-16-13-18(5-7-19(16)24-22)21-14-17-3-1-2-4-20(17)28-21/h1-8,13-15H,9-12H2,(H,26,27)
InChIKeyBELBJJGSQLQSDU-UHFFFAOYSA-N
XLogP5.42
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid (CID 174215132) is 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc3cc(-c4cc5ccccc5s4)ccc3n2)CC1.
What is the InChIKey of 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is BELBJJGSQLQSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c26-23(27)15-9-11-25(12-10-15)22-8-6-16-13-18(5-7-19(16)24-22)21-14-17-3-1-2-4-20(17)28-21/h1-8,13-15H,9-12H2,(H,26,27).
What are the key properties of 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid?
1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 388.49 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174215132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).