1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,4-difluorophenyl)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-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

C93H51ClF15N13O20S4 — CID 159087375

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,4-difluorophenyl)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-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,4-difluorophenyl)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-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 159087375) has the molecular formula C93H51ClF15N13O20S4 and a molecular weight of 2119.19 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,4-difluorophenyl)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-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,4-difluorophenyl)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-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 159087375
• Molecular Formula: C93H51ClF15N13O20S4
• Molecular Weight: 2119.19 g/mol
• Exact Mass: 2117.17
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,4-difluorophenyl)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-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)cc(Cl)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1F.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc2c(c1)OCO2.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H14F3N3O6S.C23H12ClF4N3O4S.C23H12F5N3O4S.C23H13F3N4O6S/c25-24(26,27)12-2-3-16-13(6-12)19(30-21(31)14-8-37-9-15(14)28-23(30)34)20(22(32)33)29(16)7-11-1-4-17-18(5-11)36-10-35-17;24-12-3-10(4-13(25)6-12)7-30-17-2-1-11(23(26,27)28)5-14(17)18(19(30)21(33)34)31-20(32)15-8-36-9-16(15)29-22(31)35;24-12-3-1-10(15(25)6-12)7-30-17-4-2-11(23(26,27)28)5-13(17)18(19(30)21(33)34)31-20(32)14-8-36-9-16(14)29-22(31)35;24-23(25,26)12-4-5-17-14(7-12)18(29-20(31)15-9-37-10-16(15)27-22(29)34)19(21(32)33)28(17)8-11-2-1-3-13(6-11)30(35)36/h1-6,8-9H,7,10H2,(H,28,34)(H,32,33);2*1-6,8-9H,7H2,(H,29,35)(H,33,34);1-7,9-10H,8H2,(H,27,34)(H,32,33)
• InChIKey: KBPNPTYWGDNERZ-UHFFFAOYSA-N
• XLogP: 18.55
• TPSA: 449.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2119.19
LogP ≤ 5	18.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

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-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,4-difluorophenyl)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-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,4-difluorophenyl)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-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 159087375) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,4-difluorophenyl)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-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,4-difluorophenyl)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-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,4-difluorophenyl)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-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)cc(Cl)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1F.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc2c(c1)OCO2.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,4-difluorophenyl)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-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is KBPNPTYWGDNERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N3O6S.C23H12ClF4N3O4S.C23H12F5N3O4S.C23H13F3N4O6S/c25-24(26,27)12-2-3-16-13(6-12)19(30-21(31)14-8-37-9-15(14)28-23(30)34)20(22(32)33)29(16)7-11-1-4-17-18(5-11)36-10-35-17;24-12-3-10(4-13(25)6-12)7-30-17-2-1-11(23(26,27)28)5-14(17)18(19(30)21(33)34)31-20(32)15-8-36-9-16(15)29-22(31)35;24-12-3-1-10(15(25)6-12)7-30-17-4-2-11(23(26,27)28)5-13(17)18(19(30)21(33)34)31-20(32)14-8-36-9-16(14)29-22(31)35;24-23(25,26)12-4-5-17-14(7-12)18(29-20(31)15-9-37-10-16(15)27-22(29)34)19(21(32)33)28(17)8-11-2-1-3-13(6-11)30(35)36/h1-6,8-9H,7,10H2,(H,28,34)(H,32,33);2*1-6,8-9H,7H2,(H,29,35)(H,33,34);1-7,9-10H,8H2,(H,27,34)(H,32,33).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,4-difluorophenyl)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-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,4-difluorophenyl)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-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 2119.19 g/mol, XLogP of 18.55, 17 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,4-difluorophenyl)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-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 159087375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).