2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one

C20H20N4OS — CID 118023936

IUPAC2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one
SMILESCc1nc(CN2C(=O)C3CCC2CN3)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C20H20N4OS/c1-12-22-17(11-24-14-7-8-16(20(24)25)21-10-14)15-9-18(26-19(15)23-12)13-5-3-2-4-6-13/h2-6,9,14,16,21H,7-8,10-11H2,1H3
InChIKeyNUMCNDQCLSQUSW-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.13
Rot. Bonds3

About 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one

2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one (PubChem CID 118023936) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one
PubChem CID118023936
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one
SMILESCc1nc(CN2C(=O)C3CCC2CN3)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C20H20N4OS/c1-12-22-17(11-24-14-7-8-16(20(24)25)21-10-14)15-9-18(26-19(15)23-12)13-5-3-2-4-6-13/h2-6,9,14,16,21H,7-8,10-11H2,1H3
InChIKeyNUMCNDQCLSQUSW-UHFFFAOYSA-N
XLogP3.13
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one 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 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one (CID 118023936) is 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one is Cc1nc(CN2C(=O)C3CCC2CN3)c2cc(-c3ccccc3)sc2n1.
What is the InChIKey of 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one?
The InChIKey is NUMCNDQCLSQUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-12-22-17(11-24-14-7-8-16(20(24)25)21-10-14)15-9-18(26-19(15)23-12)13-5-3-2-4-6-13/h2-6,9,14,16,21H,7-8,10-11H2,1H3.
What are the key properties of 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one?
2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one has a molecular weight of 364.47 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 118023936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).