cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone

C22H23N3O4S2 — CID 71472572

IUPACcyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2csc3c(OC4CCN(C(=O)C5CC5)CC4)ncnc23)cc1
InChIInChI=1S/C22H23N3O4S2/c1-31(27,28)17-6-4-14(5-7-17)18-12-30-20-19(18)23-13-24-21(20)29-16-8-10-25(11-9-16)22(26)15-2-3-15/h4-7,12-13,15-16H,2-3,8-11H2,1H3
InChIKeyXUGMPESHRKKQGL-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.54
Rot. Bonds5

About cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone

cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone (PubChem CID 71472572) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone
PubChem CID71472572
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Namecyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2csc3c(OC4CCN(C(=O)C5CC5)CC4)ncnc23)cc1
InChIInChI=1S/C22H23N3O4S2/c1-31(27,28)17-6-4-14(5-7-17)18-12-30-20-19(18)23-13-24-21(20)29-16-8-10-25(11-9-16)22(26)15-2-3-15/h4-7,12-13,15-16H,2-3,8-11H2,1H3
InChIKeyXUGMPESHRKKQGL-UHFFFAOYSA-N
XLogP3.54
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone (CID 71472572) is cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone is CS(=O)(=O)c1ccc(-c2csc3c(OC4CCN(C(=O)C5CC5)CC4)ncnc23)cc1.
What is the InChIKey of cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone?
The InChIKey is XUGMPESHRKKQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-31(27,28)17-6-4-14(5-7-17)18-12-30-20-19(18)23-13-24-21(20)29-16-8-10-25(11-9-16)22(26)15-2-3-15/h4-7,12-13,15-16H,2-3,8-11H2,1H3.
What are the key properties of cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone?
cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone has a molecular weight of 457.58 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone is sourced from PubChem (CID 71472572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).