6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one

C20H18F3N3O2S — CID 121360089

IUPAC6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCCC3)c(=O)c2c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H18F3N3O2S/c1-12-16(13-6-2-3-7-14(13)20(21,22)23)17-18(29-12)24-11-26(19(17)28)10-15(27)25-8-4-5-9-25/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyQOQMISFIGZVFSF-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.07
Rot. Bonds3

About 6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one

6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 121360089) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID121360089
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCCC3)c(=O)c2c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H18F3N3O2S/c1-12-16(13-6-2-3-7-14(13)20(21,22)23)17-18(29-12)24-11-26(19(17)28)10-15(27)25-8-4-5-9-25/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyQOQMISFIGZVFSF-UHFFFAOYSA-N
XLogP4.07
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-ethoxyphenyl)-6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 1194099
5-methyl-3-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7889105
5-(4-fluorophenyl)-6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)thieno[2,3-d]pyrimidin-4-one
CID 1088936
5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 129234766
6-methyl-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456771
5-methyl-6-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 50786610
N-benzyl-N,5-dimethyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 23793202
N-(2,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3345764
5,6-dimethyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 8576725
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939727
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234
3-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 22427184

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one (CID 121360089) is 6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC(=O)N3CCCC3)c(=O)c2c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QOQMISFIGZVFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-12-16(13-6-2-3-7-14(13)20(21,22)23)17-18(29-12)24-11-26(19(17)28)10-15(27)25-8-4-5-9-25/h2-3,6-7,11H,4-5,8-10H2,1H3.
What are the key properties of 6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one?
6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 421.44 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 121360089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).