1-[(4-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-nitrophenyl)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-(furan-2-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide

C92H57BrClF12N15O22S6 — CID 159493177

About 1-[(4-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-nitrophenyl)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-(furan-2-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide

1-[(4-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-nitrophenyl)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-(furan-2-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 159493177) has the molecular formula C92H57BrClF12N15O22S6 and a molecular weight of 2260.29 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-nitrophenyl)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-(furan-2-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-nitrophenyl)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-(furan-2-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
• PubChem CID: 159493177
• Molecular Formula: C92H57BrClF12N15O22S6
• Molecular Weight: 2260.29 g/mol
• Exact Mass: 2257.08
• IUPAC Name: 1-[(4-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-nitrophenyl)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-(furan-2-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
• SMILES: CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(O)c1.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccco1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc([N+](=O)[O-])ccc1Cl.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(Br)cc1
• InChI: InChI=1S/C24H17F3N4O6S2.C23H13BrF3N3O4S.C23H12ClF3N4O6S.C22H15F3N4O6S2/c1-39(36,37)29-21(33)20-19(31-22(34)16-10-38-11-17(16)28-23(31)35)15-8-13(24(25,26)27)5-6-18(15)30(20)9-12-3-2-4-14(32)7-12;24-13-4-1-11(2-5-13)8-29-17-6-3-12(23(25,26)27)7-14(17)18(19(29)21(32)33)30-20(31)15-9-35-10-16(15)28-22(30)34;24-15-3-2-12(31(36)37)5-10(15)7-29-17-4-1-11(23(25,26)27)6-13(17)18(19(29)21(33)34)30-20(32)14-8-38-9-16(14)28-22(30)35;1-37(33,34)27-19(30)18-17(29-20(31)14-9-36-10-15(14)26-21(29)32)13-7-11(22(23,24)25)4-5-16(13)28(18)8-12-3-2-6-35-12/h2-8,10-11,32H,9H2,1H3,(H,28,35)(H,29,33);1-7,9-10H,8H2,(H,28,34)(H,32,33);1-6,8-9H,7H2,(H,28,35)(H,33,34);2-7,9-10H,8H2,1H3,(H,26,32)(H,27,30)
• InChIKey: LYLJFALJRDKFCA-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 516.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2260.29
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

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-[(4-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-nitrophenyl)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-(furan-2-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-nitrophenyl)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-(furan-2-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide (CID 159493177) is 1-[(4-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-nitrophenyl)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-(furan-2-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide.

What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-nitrophenyl)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-(furan-2-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-nitrophenyl)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-(furan-2-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(O)c1.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccco1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc([N+](=O)[O-])ccc1Cl.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(Br)cc1.

What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-nitrophenyl)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-(furan-2-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

The InChIKey is LYLJFALJRDKFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O6S2.C23H13BrF3N3O4S.C23H12ClF3N4O6S.C22H15F3N4O6S2/c1-39(36,37)29-21(33)20-19(31-22(34)16-10-38-11-17(16)28-23(31)35)15-8-13(24(25,26)27)5-6-18(15)30(20)9-12-3-2-4-14(32)7-12;24-13-4-1-11(2-5-13)8-29-17-6-3-12(23(25,26)27)7-14(17)18(19(29)21(32)33)30-20(31)15-9-35-10-16(15)28-22(30)34;24-15-3-2-12(31(36)37)5-10(15)7-29-17-4-1-11(23(25,26)27)6-13(17)18(19(29)21(33)34)30-20(32)14-8-38-9-16(14)28-22(30)35;1-37(33,34)27-19(30)18-17(29-20(31)14-9-36-10-15(14)26-21(29)32)13-7-11(22(23,24)25)4-5-16(13)28(18)8-12-3-2-6-35-12/h2-8,10-11,32H,9H2,1H3,(H,28,35)(H,29,33);1-7,9-10H,8H2,(H,28,34)(H,32,33);1-6,8-9H,7H2,(H,28,35)(H,33,34);2-7,9-10H,8H2,1H3,(H,26,32)(H,27,30).

What are the key properties of 1-[(4-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-nitrophenyl)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-(furan-2-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

1-[(4-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-nitrophenyl)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-(furan-2-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 2260.29 g/mol, XLogP of 16.45, 19 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-nitrophenyl)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-(furan-2-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 159493177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).