3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione

C20H20FN3O3S — CID 6619317

IUPAC3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCC1CCCCN1C(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sccc21
InChIInChI=1S/C20H20FN3O3S/c1-13-4-2-3-10-22(13)17(25)12-23-16-9-11-28-18(16)19(26)24(20(23)27)15-7-5-14(21)6-8-15/h5-9,11,13H,2-4,10,12H2,1H3
InChIKeyOIWLYBAFTKBSQA-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.75
Rot. Bonds3

About 3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione

3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 6619317) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID6619317
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCC1CCCCN1C(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sccc21
InChIInChI=1S/C20H20FN3O3S/c1-13-4-2-3-10-22(13)17(25)12-23-16-9-11-28-18(16)19(26)24(20(23)27)15-7-5-14(21)6-8-15/h5-9,11,13H,2-4,10,12H2,1H3
InChIKeyOIWLYBAFTKBSQA-UHFFFAOYSA-N
XLogP2.75
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione (CID 6619317) is 3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione is CC1CCCCN1C(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sccc21.
What is the InChIKey of 3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is OIWLYBAFTKBSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-13-4-2-3-10-22(13)17(25)12-23-16-9-11-28-18(16)19(26)24(20(23)27)15-7-5-14(21)6-8-15/h5-9,11,13H,2-4,10,12H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione?
3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 401.46 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 6619317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).