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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Related Compounds

1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 57413809
propan-2-yl 4-[[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 71471780
[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone
CID 57413812
tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 57414342
methyl 4-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxythieno[3,2-d]pyrimidin-7-yl]benzoate
CID 57414208
tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 56591455
7-(4-cyclopropylsulfanylphenyl)-4-piperidin-4-yloxythieno[3,2-d]pyrimidine
CID 123894045
5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 57414095
7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane
CID 56591477
3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
CID 88926523
cyclopropyl-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110817571
N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide
CID 154009490

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).