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

C93H57F13N14O21S4 — CID 160680956

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

1-[(2,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-fluoro-2-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 160680956) has the molecular formula C93H57F13N14O21S4 and a molecular weight of 2081.80 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-fluoro-2-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-fluoro-2-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 160680956
• Molecular Formula: C93H57F13N14O21S4
• Molecular Weight: 2081.80 g/mol
• Exact Mass: 2080.25
• IUPAC Name: 1-[(2,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-fluoro-2-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: Cc1ccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c(C)c1.Cc1ccc(F)cc1Cn1c(C(=O)O)c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc21.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc([N+](=O)[O-])o1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H18F3N3O4S.C24H15F4N3O4S.C23H13F3N4O6S.C21H11F3N4O7S/c1-12-3-4-14(13(2)7-12)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;1-11-2-4-14(25)6-12(11)8-30-18-5-3-13(24(26,27)28)7-15(18)19(20(30)22(33)34)31-21(32)16-9-36-10-17(16)29-23(31)35;24-23(25,26)12-4-5-17-14(7-12)18(29-20(31)15-9-37-10-16(15)27-22(29)34)19(21(32)33)28(17)8-11-2-1-3-13(6-11)30(35)36;22-21(23,24)9-1-3-14-11(5-9)16(27-18(29)12-7-36-8-13(12)25-20(27)32)17(19(30)31)26(14)6-10-2-4-15(35-10)28(33)34/h3-8,10-11H,9H2,1-2H3,(H,29,35)(H,33,34);2-7,9-10H,8H2,1H3,(H,29,35)(H,33,34);1-7,9-10H,8H2,(H,27,34)(H,32,33);1-5,7-8H,6H2,(H,25,32)(H,30,31)
• InChIKey: RODFGUHRXVPFJY-UHFFFAOYSA-N
• XLogP: 18.32
• TPSA: 487.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2081.80
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-fluoro-2-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 160680956) is 1-[(2,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-fluoro-2-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

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

The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-fluoro-2-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is Cc1ccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c(C)c1.Cc1ccc(F)cc1Cn1c(C(=O)O)c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc21.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc([N+](=O)[O-])o1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc([N+](=O)[O-])c1.

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

The InChIKey is RODFGUHRXVPFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O4S.C24H15F4N3O4S.C23H13F3N4O6S.C21H11F3N4O7S/c1-12-3-4-14(13(2)7-12)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;1-11-2-4-14(25)6-12(11)8-30-18-5-3-13(24(26,27)28)7-15(18)19(20(30)22(33)34)31-21(32)16-9-36-10-17(16)29-23(31)35;24-23(25,26)12-4-5-17-14(7-12)18(29-20(31)15-9-37-10-16(15)27-22(29)34)19(21(32)33)28(17)8-11-2-1-3-13(6-11)30(35)36;22-21(23,24)9-1-3-14-11(5-9)16(27-18(29)12-7-36-8-13(12)25-20(27)32)17(19(30)31)26(14)6-10-2-4-15(35-10)28(33)34/h3-8,10-11H,9H2,1-2H3,(H,29,35)(H,33,34);2-7,9-10H,8H2,1H3,(H,29,35)(H,33,34);1-7,9-10H,8H2,(H,27,34)(H,32,33);1-5,7-8H,6H2,(H,25,32)(H,30,31).

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

1-[(2,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-fluoro-2-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 2081.80 g/mol, XLogP of 18.32, 18 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-fluoro-2-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 160680956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).