2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid

C20H24F3N3O5S2 — CID 118010237

IUPAC2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
SMILESCCn1c(=O)c2c(C)c(C(=O)N3CCC(CC(=O)O)CC3)sc2n(CCSC(F)(F)F)c1=O
InChIInChI=1S/C20H24F3N3O5S2/c1-3-25-16(29)14-11(2)15(17(30)24-6-4-12(5-7-24)10-13(27)28)33-18(14)26(19(25)31)8-9-32-20(21,22)23/h12H,3-10H2,1-2H3,(H,27,28)
InChIKeyMVJFAHHBHMLBNH-UHFFFAOYSA-N
MW507.56 g/mol
LogP3.13
Rot. Bonds7

About 2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid

2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 118010237) has the molecular formula C20H24F3N3O5S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
PubChem CID118010237
Molecular FormulaC20H24F3N3O5S2
Molecular Weight507.56 g/mol
Exact Mass507.11
IUPAC Name2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
SMILESCCn1c(=O)c2c(C)c(C(=O)N3CCC(CC(=O)O)CC3)sc2n(CCSC(F)(F)F)c1=O
InChIInChI=1S/C20H24F3N3O5S2/c1-3-25-16(29)14-11(2)15(17(30)24-6-4-12(5-7-24)10-13(27)28)33-18(14)26(19(25)31)8-9-32-20(21,22)23/h12H,3-10H2,1-2H3,(H,27,28)
InChIKeyMVJFAHHBHMLBNH-UHFFFAOYSA-N
XLogP3.13
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

3-Ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118016229
N,3-diethyl-N-(2-hydroxy-2-methylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 155526277
N,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 155529645
N,N-diethyl-3-(2-methoxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 155549654
Ethyl 1-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-3-carboxylate
CID 44045089
3,5-Diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 91669198
2-[1-[3-Ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethyl)prop-2-enyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118009627
2-[1-[3-Ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118009664
2-[1-[1-[(2,2-Difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118010126
2-[1-[3-Ethyl-5-methyl-2,4-dioxo-1-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118010522
2-[1-[3-[2-(4-Fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118010523
3-Ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 118010526

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid (CID 118010237) is 2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid is CCn1c(=O)c2c(C)c(C(=O)N3CCC(CC(=O)O)CC3)sc2n(CCSC(F)(F)F)c1=O.
What is the InChIKey of 2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is MVJFAHHBHMLBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O5S2/c1-3-25-16(29)14-11(2)15(17(30)24-6-4-12(5-7-24)10-13(27)28)33-18(14)26(19(25)31)8-9-32-20(21,22)23/h12H,3-10H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 507.56 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 118010237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).