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

C25H18F3N3O4S — CID 42610997

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

1-[(3,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 42610997) has the molecular formula C25H18F3N3O4S and a molecular weight of 513.50 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 42610997
• Molecular Formula: C25H18F3N3O4S
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.10
• IUPAC Name: 1-[(3,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: Cc1ccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)cc1C
• InChI: InChI=1S/C25H18F3N3O4S/c1-12-3-4-14(7-13(12)2)9-30-19-6-5-15(25(26,27)28)8-16(19)20(21(30)23(33)34)31-22(32)17-10-36-11-18(17)29-24(31)35/h3-8,10-11H,9H2,1-2H3,(H,29,35)(H,33,34)
• InChIKey: XGAZETCWLDTYTO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 97.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 42610997) is 1-[(3,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

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

The canonical SMILES for 1-[(3,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is Cc1ccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)cc1C.

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

The InChIKey is XGAZETCWLDTYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O4S/c1-12-3-4-14(7-13(12)2)9-30-19-6-5-15(25(26,27)28)8-16(19)20(21(30)23(33)34)31-22(32)17-10-36-11-18(17)29-24(31)35/h3-8,10-11H,9H2,1-2H3,(H,29,35)(H,33,34).

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

1-[(3,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 513.50 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 42610997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).