3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one

C20H17F4N3O2S — CID 145329759

IUPAC3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(-c2csc3ncn(CC(=O)N4CCC(F)C4)c(=O)c23)ccc1C(F)(F)F
InChIInChI=1S/C20H17F4N3O2S/c1-11-6-12(2-3-15(11)20(22,23)24)14-9-30-18-17(14)19(29)27(10-25-18)8-16(28)26-5-4-13(21)7-26/h2-3,6,9-10,13H,4-5,7-8H2,1H3
InChIKeyILGNUOJKEHRGPP-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.02
Rot. Bonds3

About 3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one

3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 145329759) has the molecular formula C20H17F4N3O2S and a molecular weight of 439.43 g/mol. Its IUPAC name is 3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID145329759
Molecular FormulaC20H17F4N3O2S
Molecular Weight439.43 g/mol
Exact Mass439.10
IUPAC Name3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(-c2csc3ncn(CC(=O)N4CCC(F)C4)c(=O)c23)ccc1C(F)(F)F
InChIInChI=1S/C20H17F4N3O2S/c1-11-6-12(2-3-15(11)20(22,23)24)14-9-30-18-17(14)19(29)27(10-25-18)8-16(28)26-5-4-13(21)7-26/h2-3,6,9-10,13H,4-5,7-8H2,1H3
InChIKeyILGNUOJKEHRGPP-UHFFFAOYSA-N
XLogP4.02
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 129219189
3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 8573311
5-(4-fluorophenyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 18195142
3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 154954704
5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 129234766
5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one
CID 129219870
7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one
CID 129227716
5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 137360204
5-[4-(dimethylamino)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 129219154
2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28899617
5-(3,4-dimethylphenyl)-3-ethylthieno[2,3-d]pyrimidin-4-one
CID 2792004
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595363

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one (CID 145329759) is 3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one is Cc1cc(-c2csc3ncn(CC(=O)N4CCC(F)C4)c(=O)c23)ccc1C(F)(F)F.
What is the InChIKey of 3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ILGNUOJKEHRGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2S/c1-11-6-12(2-3-15(11)20(22,23)24)14-9-30-18-17(14)19(29)27(10-25-18)8-16(28)26-5-4-13(21)7-26/h2-3,6,9-10,13H,4-5,7-8H2,1H3.
What are the key properties of 3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 439.43 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 145329759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).