3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid

C13H15NO2S — CID 115008277

IUPAC3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid
SMILESO=C(O)C1c2ccccc2NC2CCSCC21
InChIInChI=1S/C13H15NO2S/c15-13(16)12-8-3-1-2-4-10(8)14-11-5-6-17-7-9(11)12/h1-4,9,11-12,14H,5-7H2,(H,15,16)
InChIKeyKEBFHVJUXVVRPY-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.40
Rot. Bonds1

About 3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid

3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid (PubChem CID 115008277) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid.

Molecular Properties

Compound Name3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid
PubChem CID115008277
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid
SMILESO=C(O)C1c2ccccc2NC2CCSCC21
InChIInChI=1S/C13H15NO2S/c15-13(16)12-8-3-1-2-4-10(8)14-11-5-6-17-7-9(11)12/h1-4,9,11-12,14H,5-7H2,(H,15,16)
InChIKeyKEBFHVJUXVVRPY-UHFFFAOYSA-N
XLogP2.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid?
The IUPAC name of 3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid (CID 115008277) is 3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid.
What is the SMILES notation for 3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid?
The canonical SMILES for 3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid is O=C(O)C1c2ccccc2NC2CCSCC21.
What is the InChIKey of 3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid?
The InChIKey is KEBFHVJUXVVRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c15-13(16)12-8-3-1-2-4-10(8)14-11-5-6-17-7-9(11)12/h1-4,9,11-12,14H,5-7H2,(H,15,16).
What are the key properties of 3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid?
3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid has a molecular weight of 249.33 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid is sourced from PubChem (CID 115008277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).