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

C21H26F3N3O5S — CID 118010522

IUPAC2-[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
SMILESCCn1c(=O)c2c(C)c(C(=O)N3CCC(CC(=O)O)CC3)sc2n(CCCC(F)(F)F)c1=O
InChIInChI=1S/C21H26F3N3O5S/c1-3-26-17(30)15-12(2)16(18(31)25-9-5-13(6-10-25)11-14(28)29)33-19(15)27(20(26)32)8-4-7-21(22,23)24/h13H,3-11H2,1-2H3,(H,28,29)
InChIKeyMQVNIYXWZSTBNF-UHFFFAOYSA-N
MW489.52 g/mol
LogP3.22
Rot. Bonds7

About 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

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 (PubChem CID 118010522) has the molecular formula C21H26F3N3O5S and a molecular weight of 489.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID118010522
Molecular FormulaC21H26F3N3O5S
Molecular Weight489.52 g/mol
Exact Mass489.15
IUPAC Name2-[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
SMILESCCn1c(=O)c2c(C)c(C(=O)N3CCC(CC(=O)O)CC3)sc2n(CCCC(F)(F)F)c1=O
InChIInChI=1S/C21H26F3N3O5S/c1-3-26-17(30)15-12(2)16(18(31)25-9-5-13(6-10-25)11-14(28)29)33-19(15)27(20(26)32)8-4-7-21(22,23)24/h13H,3-11H2,1-2H3,(H,28,29)
InChIKeyMQVNIYXWZSTBNF-UHFFFAOYSA-N
XLogP3.22
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(=O)c2c(C)c(C(=O)N3CCC(CC(=O)O)CC3)sc2n(CCCC(F)(F)F)c1=O.
What is the InChIKey of 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?
The InChIKey is MQVNIYXWZSTBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O5S/c1-3-26-17(30)15-12(2)16(18(31)25-9-5-13(6-10-25)11-14(28)29)33-19(15)27(20(26)32)8-4-7-21(22,23)24/h13H,3-11H2,1-2H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 489.52 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118010522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).