1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-(methoxymethyl)-5-(trifluoromethyl)indole-2-carboxylic acid

C90H55F16N11O17S4 — CID 161253665

About 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-(methoxymethyl)-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-(methoxymethyl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 161253665) has the molecular formula C90H55F16N11O17S4 and a molecular weight of 1994.73 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-(methoxymethyl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-(methoxymethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 161253665
• Molecular Formula: C90H55F16N11O17S4
• Molecular Weight: 1994.73 g/mol
• Exact Mass: 1993.24
• IUPAC Name: 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-(methoxymethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: COCn1c(C(=O)O)c(N2C(=O)Cc3cscc3C2=O)c2cc(C(F)(F)F)ccc21.Cc1ccc(C)c(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1.O=C(O)c1c(-n2c(=O)[nH]c3ccsc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(F)c(F)c1
• InChI: InChI=1S/C25H18F3N3O4S.2C23H12F5N3O4S.C19H13F3N2O5S/c1-12-3-4-13(2)14(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;24-12-2-3-14(25)10(7-12)9-30-16-4-1-11(23(26,27)28)8-13(16)17(18(30)21(33)34)31-20(32)19-15(5-6-36-19)29-22(31)35;24-14-3-1-10(5-15(14)25)7-30-17-4-2-11(23(26,27)28)6-12(17)18(19(30)21(33)34)31-20(32)13-8-36-9-16(13)29-22(31)35;1-29-8-23-13-3-2-10(19(20,21)22)5-11(13)15(16(23)18(27)28)24-14(25)4-9-6-30-7-12(9)17(24)26/h3-8,10-11H,9H2,1-2H3,(H,29,35)(H,33,34);1-8H,9H2,(H,29,35)(H,33,34);1-6,8-9H,7H2,(H,29,35)(H,33,34);2-3,5-7H,4,8H2,1H3,(H,27,28)
• InChIKey: VBPNSVKHLLEQNB-UHFFFAOYSA-N
• XLogP: 18.31
• TPSA: 380.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1994.73
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-(methoxymethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-(methoxymethyl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 161253665) is 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-(methoxymethyl)-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-(methoxymethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-(methoxymethyl)-5-(trifluoromethyl)indole-2-carboxylic acid is COCn1c(C(=O)O)c(N2C(=O)Cc3cscc3C2=O)c2cc(C(F)(F)F)ccc21.Cc1ccc(C)c(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1.O=C(O)c1c(-n2c(=O)[nH]c3ccsc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(F)c(F)c1.

What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-(methoxymethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is VBPNSVKHLLEQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O4S.2C23H12F5N3O4S.C19H13F3N2O5S/c1-12-3-4-13(2)14(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;24-12-2-3-14(25)10(7-12)9-30-16-4-1-11(23(26,27)28)8-13(16)17(18(30)21(33)34)31-20(32)19-15(5-6-36-19)29-22(31)35;24-14-3-1-10(5-15(14)25)7-30-17-4-2-11(23(26,27)28)6-12(17)18(19(30)21(33)34)31-20(32)13-8-36-9-16(13)29-22(31)35;1-29-8-23-13-3-2-10(19(20,21)22)5-11(13)15(16(23)18(27)28)24-14(25)4-9-6-30-7-12(9)17(24)26/h3-8,10-11H,9H2,1-2H3,(H,29,35)(H,33,34);1-8H,9H2,(H,29,35)(H,33,34);1-6,8-9H,7H2,(H,29,35)(H,33,34);2-3,5-7H,4,8H2,1H3,(H,27,28).

What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-(methoxymethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-(methoxymethyl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 1994.73 g/mol, XLogP of 18.31, 16 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-(methoxymethyl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 161253665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).