1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid

C15H14FNO3S — CID 78979821

IUPAC1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C15H14FNO3S/c16-10-5-4-9-7-13(21-12(9)8-10)14(18)17-6-2-1-3-11(17)15(19)20/h4-5,7-8,11H,1-3,6H2,(H,19,20)
InChIKeyYAQVQRXIBDATTR-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.12
Rot. Bonds2

About 1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid

1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid (PubChem CID 78979821) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
PubChem CID78979821
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Name1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C15H14FNO3S/c16-10-5-4-9-7-13(21-12(9)8-10)14(18)17-6-2-1-3-11(17)15(19)20/h4-5,7-8,11H,1-3,6H2,(H,19,20)
InChIKeyYAQVQRXIBDATTR-UHFFFAOYSA-N
XLogP3.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 51888539
4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 78979974
[2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105096
(6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81104737
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 102679182
1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 107013626
1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid
CID 64559146
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105088
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-3-carbothioamide
CID 81115576
1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016788
1-[5-(2-carboxypyrrolidine-1-carbonyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 22717277
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carbonitrile
CID 78986209

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid (CID 78979821) is 1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)c1cc2ccc(F)cc2s1.
What is the InChIKey of 1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is YAQVQRXIBDATTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3S/c16-10-5-4-9-7-13(21-12(9)8-10)14(18)17-6-2-1-3-11(17)15(19)20/h4-5,7-8,11H,1-3,6H2,(H,19,20).
What are the key properties of 1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid?
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 78979821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).