(10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid

C13H15NO3S — CID 101256731

IUPAC(10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid
SMILESC[C@]12c3ccsc3CCN1C(=O)CC[C@@H]2C(=O)O
InChIInChI=1S/C13H15NO3S/c1-13-8-5-7-18-10(8)4-6-14(13)11(15)3-2-9(13)12(16)17/h5,7,9H,2-4,6H2,1H3,(H,16,17)/t9-,13-/m1/s1
InChIKeyAJYBEEKFKURSJL-NOZJJQNGSA-N
MW265.33 g/mol
LogP1.84
Rot. Bonds1

About (10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid

(10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid (PubChem CID 101256731) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid.

Molecular Properties

Compound Name(10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid
PubChem CID101256731
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid
SMILESC[C@]12c3ccsc3CCN1C(=O)CC[C@@H]2C(=O)O
InChIInChI=1S/C13H15NO3S/c1-13-8-5-7-18-10(8)4-6-14(13)11(15)3-2-9(13)12(16)17/h5,7,9H,2-4,6H2,1H3,(H,16,17)/t9-,13-/m1/s1
InChIKeyAJYBEEKFKURSJL-NOZJJQNGSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid?
The IUPAC name of (10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid (CID 101256731) is (10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid.
What is the SMILES notation for (10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid?
The canonical SMILES for (10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid is C[C@]12c3ccsc3CCN1C(=O)CC[C@@H]2C(=O)O.
What is the InChIKey of (10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid?
The InChIKey is AJYBEEKFKURSJL-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-13-8-5-7-18-10(8)4-6-14(13)11(15)3-2-9(13)12(16)17/h5,7,9H,2-4,6H2,1H3,(H,16,17)/t9-,13-/m1/s1.
What are the key properties of (10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid?
(10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,10aS)-10a-methyl-7-oxo-5,8,9,10-tetrahydro-4H-thieno[3,2-a]quinolizine-10-carboxylic acid is sourced from PubChem (CID 101256731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).