5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylic acid

C18H16F3N3O4S — CID 118016378

About 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 118016378) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 118016378
• Molecular Formula: C18H16F3N3O4S
• Molecular Weight: 427.40 g/mol
• Exact Mass: 427.08
• IUPAC Name: 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: Cc1c(C(=O)O)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C18H16F3N3O4S/c1-10-12-14(25)23(7-4-11-3-2-6-22-9-11)17(28)24(8-5-18(19,20)21)15(12)29-13(10)16(26)27/h2-3,6,9H,4-5,7-8H2,1H3,(H,26,27)
• InChIKey: WEDVRDDVRLYKEX-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 94.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.40
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 118016378) is 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC(F)(F)F.

What is the InChIKey of 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is WEDVRDDVRLYKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S/c1-10-12-14(25)23(7-4-11-3-2-6-22-9-11)17(28)24(8-5-18(19,20)21)15(12)29-13(10)16(26)27/h2-3,6,9H,4-5,7-8H2,1H3,(H,26,27).

What are the key properties of 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?

5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 427.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 118016378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).