(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate

C16H18N2O4S — CID 54736661

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1c(O)c3sccc3[nH]c1=O)C2
InChIInChI=1S/C16H18N2O4S/c1-18-8-2-3-9(18)7-10(6-8)22-16(21)12-13(19)14-11(4-5-23-14)17-15(12)20/h4-5,8-10H,2-3,6-7H2,1H3,(H2,17,19,20)
InChIKeyFGIKXALHQQNRPK-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.08
Rot. Bonds2

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate (PubChem CID 54736661) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
PubChem CID54736661
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1c(O)c3sccc3[nH]c1=O)C2
InChIInChI=1S/C16H18N2O4S/c1-18-8-2-3-9(18)7-10(6-8)22-16(21)12-13(19)14-11(4-5-23-14)17-15(12)20/h4-5,8-10H,2-3,6-7H2,1H3,(H2,17,19,20)
InChIKeyFGIKXALHQQNRPK-UHFFFAOYSA-N
XLogP2.08
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate (CID 54736661) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate is CN1C2CCC1CC(OC(=O)c1c(O)c3sccc3[nH]c1=O)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
The InChIKey is FGIKXALHQQNRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-18-8-2-3-9(18)7-10(6-8)22-16(21)12-13(19)14-11(4-5-23-14)17-15(12)20/h4-5,8-10H,2-3,6-7H2,1H3,(H2,17,19,20).
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 54736661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).