1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(3,5-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide

C97H76Br2F6N18O23S8 — CID 158668246

About 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(3,5-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide

1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(3,5-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 158668246) has the molecular formula C97H76Br2F6N18O23S8 and a molecular weight of 2392.11 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(3,5-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(3,5-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
• PubChem CID: 158668246
• Molecular Formula: C97H76Br2F6N18O23S8
• Molecular Weight: 2392.11 g/mol
• Exact Mass: 2388.14
• IUPAC Name: 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(3,5-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
• SMILES: COc1cc(Cn2c(C(=O)NS(C)(=O)=O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)cc(OC)c1.COc1cccc(Cn2c(C(=O)NS(C)(=O)=O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Br)ccc32)c1.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(Br)ccc2n1Cc1cccc(N)c1.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(N)c1
• InChI: InChI=1S/C26H21F3N4O7S2.C24H19BrN4O6S2.C24H18F3N5O5S2.C23H18BrN5O5S2/c1-39-15-6-13(7-16(9-15)40-2)10-32-20-5-4-14(26(27,28)29)8-17(20)21(22(32)23(34)31-42(3,37)38)33-24(35)18-11-41-12-19(18)30-25(33)36;1-35-15-5-3-4-13(8-15)10-28-19-7-6-14(25)9-16(19)20(21(28)22(30)27-37(2,33)34)29-23(31)17-11-36-12-18(17)26-24(29)32;1-39(36,37)30-21(33)20-19(32-22(34)16-10-38-11-17(16)29-23(32)35)15-8-13(24(25,26)27)5-6-18(15)31(20)9-12-3-2-4-14(28)7-12;1-36(33,34)27-21(30)20-19(29-22(31)16-10-35-11-17(16)26-23(29)32)15-8-13(24)5-6-18(15)28(20)9-12-3-2-4-14(25)7-12/h4-9,11-12H,10H2,1-3H3,(H,30,36)(H,31,34);3-9,11-12H,10H2,1-2H3,(H,26,32)(H,27,30);2-8,10-11H,9,28H2,1H3,(H,29,35)(H,30,33);2-8,10-11H,9,25H2,1H3,(H,26,32)(H,27,30)
• InChIKey: IDPZADPKLMRCTA-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 571.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2392.11
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(3,5-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

The IUPAC name of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(3,5-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide (CID 158668246) is 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(3,5-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide.

What is the SMILES notation for 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(3,5-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

The canonical SMILES for 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(3,5-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide is COc1cc(Cn2c(C(=O)NS(C)(=O)=O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)cc(OC)c1.COc1cccc(Cn2c(C(=O)NS(C)(=O)=O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Br)ccc32)c1.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(Br)ccc2n1Cc1cccc(N)c1.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(N)c1.

What is the InChIKey of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(3,5-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

The InChIKey is IDPZADPKLMRCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O7S2.C24H19BrN4O6S2.C24H18F3N5O5S2.C23H18BrN5O5S2/c1-39-15-6-13(7-16(9-15)40-2)10-32-20-5-4-14(26(27,28)29)8-17(20)21(22(32)23(34)31-42(3,37)38)33-24(35)18-11-41-12-19(18)30-25(33)36;1-35-15-5-3-4-13(8-15)10-28-19-7-6-14(25)9-16(19)20(21(28)22(30)27-37(2,33)34)29-23(31)17-11-36-12-18(17)26-24(29)32;1-39(36,37)30-21(33)20-19(32-22(34)16-10-38-11-17(16)29-23(32)35)15-8-13(24(25,26)27)5-6-18(15)31(20)9-12-3-2-4-14(28)7-12;1-36(33,34)27-21(30)20-19(29-22(31)16-10-35-11-17(16)26-23(29)32)15-8-13(24)5-6-18(15)28(20)9-12-3-2-4-14(25)7-12/h4-9,11-12H,10H2,1-3H3,(H,30,36)(H,31,34);3-9,11-12H,10H2,1-2H3,(H,26,32)(H,27,30);2-8,10-11H,9,28H2,1H3,(H,29,35)(H,30,33);2-8,10-11H,9,25H2,1H3,(H,26,32)(H,27,30).

What are the key properties of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(3,5-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(3,5-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 2392.11 g/mol, XLogP of 12.48, 23 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(3,5-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 158668246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).