3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione

C18H22F3N3O4S2 — CID 118010526

IUPAC3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCSC(F)(F)F)c1=O
InChIInChI=1S/C18H22F3N3O4S2/c1-3-23-14(26)12-10(2)13(15(27)22-6-4-11(25)5-7-22)30-16(12)24(17(23)28)8-9-29-18(19,20)21/h11,25H,3-9H2,1-2H3
InChIKeyUNERKHOZZUCJEK-UHFFFAOYSA-N
MW465.52 g/mol
LogP2.40
Rot. Bonds5

About 3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione

3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118010526) has the molecular formula C18H22F3N3O4S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID118010526
Molecular FormulaC18H22F3N3O4S2
Molecular Weight465.52 g/mol
Exact Mass465.10
IUPAC Name3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCSC(F)(F)F)c1=O
InChIInChI=1S/C18H22F3N3O4S2/c1-3-23-14(26)12-10(2)13(15(27)22-6-4-11(25)5-7-22)30-16(12)24(17(23)28)8-9-29-18(19,20)21/h11,25H,3-9H2,1-2H3
InChIKeyUNERKHOZZUCJEK-UHFFFAOYSA-N
XLogP2.40
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 118010526) is 3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione is CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCSC(F)(F)F)c1=O.
What is the InChIKey of 3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is UNERKHOZZUCJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O4S2/c1-3-23-14(26)12-10(2)13(15(27)22-6-4-11(25)5-7-22)30-16(12)24(17(23)28)8-9-29-18(19,20)21/h11,25H,3-9H2,1-2H3.
What are the key properties of 3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione?
3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 465.52 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118010526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).