2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone

C21H23N3O2S — CID 2408869

IUPAC2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESCc1ccc(-c2csc3ncnc(OCC(=O)N4CCC[C@H](C)C4)c23)cc1
InChIInChI=1S/C21H23N3O2S/c1-14-5-7-16(8-6-14)17-12-27-21-19(17)20(22-13-23-21)26-11-18(25)24-9-3-4-15(2)10-24/h5-8,12-13,15H,3-4,9-11H2,1-2H3/t15-/m0/s1
InChIKeySDJNOVIPUJCSGE-HNNXBMFYSA-N
MW381.50 g/mol
LogP4.30
Rot. Bonds4

About 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone

2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone (PubChem CID 2408869) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone
PubChem CID2408869
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESCc1ccc(-c2csc3ncnc(OCC(=O)N4CCC[C@H](C)C4)c23)cc1
InChIInChI=1S/C21H23N3O2S/c1-14-5-7-16(8-6-14)17-12-27-21-19(17)20(22-13-23-21)26-11-18(25)24-9-3-4-15(2)10-24/h5-8,12-13,15H,3-4,9-11H2,1-2H3/t15-/m0/s1
InChIKeySDJNOVIPUJCSGE-HNNXBMFYSA-N
XLogP4.30
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone
CID 2477856
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone
CID 2085156
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone
CID 2483989
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(propan-2-ylcarbamoyl)acetamide
CID 2659377
N-tert-butyl-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 2483706
N-[(4-methylphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 3909766
5-(4-fluorophenyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 18195142
N-(1-methoxypropan-2-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 84602431
(2S)-1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 9113223
N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 2483746
N-(2-ethylphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 112775965
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone (CID 2408869) is 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone is Cc1ccc(-c2csc3ncnc(OCC(=O)N4CCC[C@H](C)C4)c23)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is SDJNOVIPUJCSGE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14-5-7-16(8-6-14)17-12-27-21-19(17)20(22-13-23-21)26-11-18(25)24-9-3-4-15(2)10-24/h5-8,12-13,15H,3-4,9-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 381.50 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 2408869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).