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

C21H23ClN4OS — CID 118023758

IUPAC2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one;hydrochloride
SMILESCc1nc(CN2CC3CCC2C(=O)N3C)c2cc(-c3ccccc3)sc2n1.Cl
InChIInChI=1S/C21H22N4OS.ClH/c1-13-22-17(12-25-11-15-8-9-18(25)21(26)24(15)2)16-10-19(27-20(16)23-13)14-6-4-3-5-7-14;/h3-7,10,15,18H,8-9,11-12H2,1-2H3;1H
InChIKeyXZXRFPHCWFYBND-UHFFFAOYSA-N
MW414.96 g/mol
LogP3.89
Rot. Bonds3

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

2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one;hydrochloride (PubChem CID 118023758) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one;hydrochloride
PubChem CID118023758
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one;hydrochloride
SMILESCc1nc(CN2CC3CCC2C(=O)N3C)c2cc(-c3ccccc3)sc2n1.Cl
InChIInChI=1S/C21H22N4OS.ClH/c1-13-22-17(12-25-11-15-8-9-18(25)21(26)24(15)2)16-10-19(27-20(16)23-13)14-6-4-3-5-7-14;/h3-7,10,15,18H,8-9,11-12H2,1-2H3;1H
InChIKeyXZXRFPHCWFYBND-UHFFFAOYSA-N
XLogP3.89
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one;hydrochloride?
The IUPAC name of 2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one;hydrochloride (CID 118023758) is 2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one;hydrochloride.
What is the SMILES notation for 2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one;hydrochloride?
The canonical SMILES for 2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one;hydrochloride is Cc1nc(CN2CC3CCC2C(=O)N3C)c2cc(-c3ccccc3)sc2n1.Cl.
What is the InChIKey of 2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one;hydrochloride?
The InChIKey is XZXRFPHCWFYBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS.ClH/c1-13-22-17(12-25-11-15-8-9-18(25)21(26)24(15)2)16-10-19(27-20(16)23-13)14-6-4-3-5-7-14;/h3-7,10,15,18H,8-9,11-12H2,1-2H3;1H.
What are the key properties of 2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one;hydrochloride?
2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one;hydrochloride has a molecular weight of 414.96 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-one;hydrochloride is sourced from PubChem (CID 118023758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).