3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

C24H13F6N3O5S — CID 88926675

About 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 88926675) has the molecular formula C24H13F6N3O5S and a molecular weight of 569.44 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 88926675
• Molecular Formula: C24H13F6N3O5S
• Molecular Weight: 569.44 g/mol
• Exact Mass: 569.05
• IUPAC Name: 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C24H13F6N3O5S/c25-23(26,27)12-4-5-17-14(7-12)18(33-20(34)15-9-39-10-16(15)31-22(33)37)19(21(35)36)32(17)8-11-2-1-3-13(6-11)38-24(28,29)30/h1-7,9-10H,8H2,(H,31,37)(H,35,36)
• InChIKey: ASMXWDHVGCERND-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 106.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 88926675) is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(OC(F)(F)F)c1.

What is the InChIKey of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is ASMXWDHVGCERND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F6N3O5S/c25-23(26,27)12-4-5-17-14(7-12)18(33-20(34)15-9-39-10-16(15)31-22(33)37)19(21(35)36)32(17)8-11-2-1-3-13(6-11)38-24(28,29)30/h1-7,9-10H,8H2,(H,31,37)(H,35,36).

What are the key properties of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 569.44 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 88926675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).