1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylindole-2-carboxamide;1-[(2,6-difluorophenyl)methyl]-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

C96H56BrClF15N11O17S4 — CID 158697209

About 1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylindole-2-carboxamide;1-[(2,6-difluorophenyl)methyl]-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylindole-2-carboxamide;1-[(2,6-difluorophenyl)methyl]-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 158697209) has the molecular formula C96H56BrClF15N11O17S4 and a molecular weight of 2164.16 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylindole-2-carboxamide;1-[(2,6-difluorophenyl)methyl]-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylindole-2-carboxamide;1-[(2,6-difluorophenyl)methyl]-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 158697209
• Molecular Formula: C96H56BrClF15N11O17S4
• Molecular Weight: 2164.16 g/mol
• Exact Mass: 2161.14
• IUPAC Name: 1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylindole-2-carboxamide;1-[(2,6-difluorophenyl)methyl]-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: Cn1c(C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1Br.O=C(O)c1c(N2C(=O)Cc3cscc3C2=O)c2cc(C(F)(F)F)ccc2n1Cc1c(F)cccc1F.O=C(O)c1c(N2C(=O)Cc3cscc3C2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(F)c1
• InChI: InChI=1S/C25H16ClF3N4O5S.C24H13F5N2O4S.C24H14F4N2O4S.C23H13BrF3N3O4S/c1-32-19-11-8-14(26)12-17(19)20(33-23(35)16-4-2-3-5-18(16)30-24(33)36)21(32)22(34)31-39(37,38)15-9-6-13(7-10-15)25(27,28)29;25-16-2-1-3-17(26)14(16)8-30-18-5-4-12(24(27,28)29)7-13(18)20(21(30)23(34)35)31-19(32)6-11-9-36-10-15(11)22(31)33;25-15-3-1-2-12(6-15)9-29-18-5-4-14(24(26,27)28)8-16(18)20(21(29)23(33)34)30-19(31)7-13-10-35-11-17(13)22(30)32;24-15-4-2-1-3-11(15)8-29-17-6-5-12(23(25,26)27)7-13(17)18(19(29)21(32)33)30-20(31)14-9-35-10-16(14)28-22(30)34/h2-12H,1H3,(H,30,36)(H,31,34);1-5,7,9-10H,6,8H2,(H,34,35);1-6,8,10-11H,7,9H2,(H,33,34);1-7,9-10H,8H2,(H,28,34)(H,32,33)
• InChIKey: IHCCSVWZVJZUSU-UHFFFAOYSA-N
• XLogP: 20.00
• TPSA: 379.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2164.16
LogP ≤ 5	20.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylindole-2-carboxamide;1-[(2,6-difluorophenyl)methyl]-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylindole-2-carboxamide;1-[(2,6-difluorophenyl)methyl]-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 158697209) is 1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylindole-2-carboxamide;1-[(2,6-difluorophenyl)methyl]-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylindole-2-carboxamide;1-[(2,6-difluorophenyl)methyl]-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylindole-2-carboxamide;1-[(2,6-difluorophenyl)methyl]-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is Cn1c(C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1Br.O=C(O)c1c(N2C(=O)Cc3cscc3C2=O)c2cc(C(F)(F)F)ccc2n1Cc1c(F)cccc1F.O=C(O)c1c(N2C(=O)Cc3cscc3C2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(F)c1.

What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylindole-2-carboxamide;1-[(2,6-difluorophenyl)methyl]-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is IHCCSVWZVJZUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O5S.C24H13F5N2O4S.C24H14F4N2O4S.C23H13BrF3N3O4S/c1-32-19-11-8-14(26)12-17(19)20(33-23(35)16-4-2-3-5-18(16)30-24(33)36)21(32)22(34)31-39(37,38)15-9-6-13(7-10-15)25(27,28)29;25-16-2-1-3-17(26)14(16)8-30-18-5-4-12(24(27,28)29)7-13(18)20(21(30)23(34)35)31-19(32)6-11-9-36-10-15(11)22(31)33;25-15-3-1-2-12(6-15)9-29-18-5-4-14(24(26,27)28)8-16(18)20(21(29)23(33)34)30-19(31)7-13-10-35-11-17(13)22(30)32;24-15-4-2-1-3-11(15)8-29-17-6-5-12(23(25,26)27)7-13(17)18(19(29)21(32)33)30-20(31)14-9-35-10-16(14)28-22(30)34/h2-12H,1H3,(H,30,36)(H,31,34);1-5,7,9-10H,6,8H2,(H,34,35);1-6,8,10-11H,7,9H2,(H,33,34);1-7,9-10H,8H2,(H,28,34)(H,32,33).

What are the key properties of 1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylindole-2-carboxamide;1-[(2,6-difluorophenyl)methyl]-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylindole-2-carboxamide;1-[(2,6-difluorophenyl)methyl]-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 2164.16 g/mol, XLogP of 20.00, 16 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylindole-2-carboxamide;1-[(2,6-difluorophenyl)methyl]-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 158697209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).