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

C20H26N2O4S — CID 54732720

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
SMILESCCCCn1c(=O)c(C(=O)OC2CC3CCC(C2)N3C)c(O)c2sccc21
InChIInChI=1S/C20H26N2O4S/c1-3-4-8-22-15-7-9-27-18(15)17(23)16(19(22)24)20(25)26-14-10-12-5-6-13(11-14)21(12)2/h7,9,12-14,23H,3-6,8,10-11H2,1-2H3
InChIKeyPIGFAHNMAIAXKJ-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.35
Rot. Bonds5

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

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate (PubChem CID 54732720) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
PubChem CID54732720
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
SMILESCCCCn1c(=O)c(C(=O)OC2CC3CCC(C2)N3C)c(O)c2sccc21
InChIInChI=1S/C20H26N2O4S/c1-3-4-8-22-15-7-9-27-18(15)17(23)16(19(22)24)20(25)26-14-10-12-5-6-13(11-14)21(12)2/h7,9,12-14,23H,3-6,8,10-11H2,1-2H3
InChIKeyPIGFAHNMAIAXKJ-UHFFFAOYSA-N
XLogP3.35
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate (CID 54732720) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate is CCCCn1c(=O)c(C(=O)OC2CC3CCC(C2)N3C)c(O)c2sccc21.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The InChIKey is PIGFAHNMAIAXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-3-4-8-22-15-7-9-27-18(15)17(23)16(19(22)24)20(25)26-14-10-12-5-6-13(11-14)21(12)2/h7,9,12-14,23H,3-6,8,10-11H2,1-2H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-butyl-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 54732720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).