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

C93H59BrClF13N14O18S5 — CID 158347728

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

1-[(3-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[[3-(dimethylamino)phenyl]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-3-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 158347728) has the molecular formula C93H59BrClF13N14O18S5 and a molecular weight of 2183.24 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[[3-(dimethylamino)phenyl]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-3-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[[3-(dimethylamino)phenyl]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-3-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
• PubChem CID: 158347728
• Molecular Formula: C93H59BrClF13N14O18S5
• Molecular Weight: 2183.24 g/mol
• Exact Mass: 2180.14
• IUPAC Name: 1-[(3-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[[3-(dimethylamino)phenyl]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-3-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
• SMILES: CN(C)c1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccoc1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1Cl.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(Br)c1
• InChI: InChI=1S/C25H19F3N4O4S.C23H13BrF3N3O4S.C23H12ClF4N3O4S.C22H15F3N4O6S2/c1-30(2)15-5-3-4-13(8-15)10-31-19-7-6-14(25(26,27)28)9-16(19)20(21(31)23(34)35)32-22(33)17-11-37-12-18(17)29-24(32)36;24-13-3-1-2-11(6-13)8-29-17-5-4-12(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(25)5-10(15)7-30-17-4-1-11(23(26,27)28)6-13(17)18(19(30)21(33)34)31-20(32)14-8-36-9-16(14)29-22(31)35;1-37(33,34)27-19(30)18-17(29-20(31)14-9-36-10-15(14)26-21(29)32)13-6-12(22(23,24)25)2-3-16(13)28(18)7-11-4-5-35-8-11/h3-9,11-12H,10H2,1-2H3,(H,29,36)(H,34,35);1-7,9-10H,8H2,(H,28,34)(H,32,33);1-6,8-9H,7H2,(H,29,35)(H,33,34);2-6,8-10H,7H2,1H3,(H,26,32)(H,27,30)
• InChIKey: GRXZOVBJFDRFQM-UHFFFAOYSA-N
• XLogP: 18.05
• TPSA: 430.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2183.24
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[[3-(dimethylamino)phenyl]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-3-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

The IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[[3-(dimethylamino)phenyl]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-3-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide (CID 158347728) is 1-[(3-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[[3-(dimethylamino)phenyl]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-3-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide.

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

The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[[3-(dimethylamino)phenyl]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-3-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide is CN(C)c1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccoc1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1Cl.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(Br)c1.

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

The InChIKey is GRXZOVBJFDRFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4S.C23H13BrF3N3O4S.C23H12ClF4N3O4S.C22H15F3N4O6S2/c1-30(2)15-5-3-4-13(8-15)10-31-19-7-6-14(25(26,27)28)9-16(19)20(21(31)23(34)35)32-22(33)17-11-37-12-18(17)29-24(32)36;24-13-3-1-2-11(6-13)8-29-17-5-4-12(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(25)5-10(15)7-30-17-4-1-11(23(26,27)28)6-13(17)18(19(30)21(33)34)31-20(32)14-8-36-9-16(14)29-22(31)35;1-37(33,34)27-19(30)18-17(29-20(31)14-9-36-10-15(14)26-21(29)32)13-6-12(22(23,24)25)2-3-16(13)28(18)7-11-4-5-35-8-11/h3-9,11-12H,10H2,1-2H3,(H,29,36)(H,34,35);1-7,9-10H,8H2,(H,28,34)(H,32,33);1-6,8-9H,7H2,(H,29,35)(H,33,34);2-6,8-10H,7H2,1H3,(H,26,32)(H,27,30).

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

1-[(3-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[[3-(dimethylamino)phenyl]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-3-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 2183.24 g/mol, XLogP of 18.05, 18 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[[3-(dimethylamino)phenyl]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-3-ylmethyl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 158347728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).