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

C21H24F3N3O5S — CID 118009627

About 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

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 (PubChem CID 118009627) has the molecular formula C21H24F3N3O5S and a molecular weight of 487.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118009627
• Molecular Formula: C21H24F3N3O5S
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.14
• IUPAC Name: 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
• SMILES: C=C(Cn1c(=O)n(CC)c(=O)c2c(C)c(C(=O)N3CCC(CC(=O)O)CC3)sc21)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O5S/c1-4-26-17(30)15-12(3)16(18(31)25-7-5-13(6-8-25)9-14(28)29)33-19(15)27(20(26)32)10-11(2)21(22,23)24/h13H,2,4-10H2,1,3H3,(H,28,29)
• InChIKey: ZUFZQBVZBPUKKP-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 101.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(Cn1c(=O)n(CC)c(=O)c2c(C)c(C(=O)N3CCC(CC(=O)O)CC3)sc21)C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is ZUFZQBVZBPUKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O5S/c1-4-26-17(30)15-12(3)16(18(31)25-7-5-13(6-8-25)9-14(28)29)33-19(15)27(20(26)32)10-11(2)21(22,23)24/h13H,2,4-10H2,1,3H3,(H,28,29).

What are the key properties of 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?

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 has a molecular weight of 487.50 g/mol, XLogP of 3.00, 6 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-[2-(trifluoromethyl)prop-2-enyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 118009627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).