2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one

C23H21N3O2S — CID 172583548

IUPAC2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one
SMILESCn1ccc2cc(-c3cnc4sc(C(=O)N5CCCCC5)cc4c3)ccc2c1=O
InChIInChI=1S/C23H21N3O2S/c1-25-10-7-16-11-15(5-6-19(16)22(25)27)18-12-17-13-20(29-21(17)24-14-18)23(28)26-8-3-2-4-9-26/h5-7,10-14H,2-4,8-9H2,1H3
InChIKeyHALXSEXYQGISKT-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.44
Rot. Bonds2

About 2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one

2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one (PubChem CID 172583548) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one
PubChem CID172583548
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one
SMILESCn1ccc2cc(-c3cnc4sc(C(=O)N5CCCCC5)cc4c3)ccc2c1=O
InChIInChI=1S/C23H21N3O2S/c1-25-10-7-16-11-15(5-6-19(16)22(25)27)18-12-17-13-20(29-21(17)24-14-18)23(28)26-8-3-2-4-9-26/h5-7,10-14H,2-4,8-9H2,1H3
InChIKeyHALXSEXYQGISKT-UHFFFAOYSA-N
XLogP4.44
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one?
The IUPAC name of 2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one (CID 172583548) is 2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one.
What is the SMILES notation for 2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one?
The canonical SMILES for 2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one is Cn1ccc2cc(-c3cnc4sc(C(=O)N5CCCCC5)cc4c3)ccc2c1=O.
What is the InChIKey of 2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one?
The InChIKey is HALXSEXYQGISKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-25-10-7-16-11-15(5-6-19(16)22(25)27)18-12-17-13-20(29-21(17)24-14-18)23(28)26-8-3-2-4-9-26/h5-7,10-14H,2-4,8-9H2,1H3.
What are the key properties of 2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one?
2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one has a molecular weight of 403.51 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one is sourced from PubChem (CID 172583548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).