1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid

C77H53BrClF6N13O16S3 — CID 161338491

About 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 161338491) has the molecular formula C77H53BrClF6N13O16S3 and a molecular weight of 1741.89 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 161338491
• Molecular Formula: C77H53BrClF6N13O16S3
• Molecular Weight: 1741.89 g/mol
• Exact Mass: 1739.17
• IUPAC Name: 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: CCOC(=O)Cn1c(C(=O)O)c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc21.CCn1c(C(=O)O)c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc21.Cn1cc(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Br)ccc21.Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Cl)ccc32)c1
• InChI: InChI=1S/C22H15ClN4O4S.C20H14F3N3O6S.C18H12F3N3O4S.C17H12BrN3O2/c23-12-4-5-17-14(7-12)18(27-20(28)15-9-32-10-16(15)25-22(27)31)19(21(29)30)26(17)8-11-2-1-3-13(24)6-11;1-2-32-14(27)6-25-13-4-3-9(20(21,22)23)5-10(13)15(16(25)18(29)30)26-17(28)11-7-33-8-12(11)24-19(26)31;1-2-23-12-4-3-8(18(19,20)21)5-9(12)13(14(23)16(26)27)24-15(25)10-6-29-7-11(10)22-17(24)28;1-20-9-15(12-8-10(18)6-7-14(12)20)21-16(22)11-4-2-3-5-13(11)19-17(21)23/h1-7,9-10H,8,24H2,(H,25,31)(H,29,30);3-5,7-8H,2,6H2,1H3,(H,24,31)(H,29,30);3-7H,2H2,1H3,(H,22,28)(H,26,27);2-9H,1H3,(H,19,23)
• InChIKey: VMIWRZZFCKQFBL-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 403.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1741.89
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid (CID 161338491) is 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid is CCOC(=O)Cn1c(C(=O)O)c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc21.CCn1c(C(=O)O)c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc21.Cn1cc(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Br)ccc21.Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Cl)ccc32)c1.

What is the InChIKey of 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is VMIWRZZFCKQFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O4S.C20H14F3N3O6S.C18H12F3N3O4S.C17H12BrN3O2/c23-12-4-5-17-14(7-12)18(27-20(28)15-9-32-10-16(15)25-22(27)31)19(21(29)30)26(17)8-11-2-1-3-13(24)6-11;1-2-32-14(27)6-25-13-4-3-9(20(21,22)23)5-10(13)15(16(25)18(29)30)26-17(28)11-7-33-8-12(11)24-19(26)31;1-2-23-12-4-3-8(18(19,20)21)5-9(12)13(14(23)16(26)27)24-15(25)10-6-29-7-11(10)22-17(24)28;1-20-9-15(12-8-10(18)6-7-14(12)20)21-16(22)11-4-2-3-5-13(11)19-17(21)23/h1-7,9-10H,8,24H2,(H,25,31)(H,29,30);3-5,7-8H,2,6H2,1H3,(H,24,31)(H,29,30);3-7H,2H2,1H3,(H,22,28)(H,26,27);2-9H,1H3,(H,19,23).

What are the key properties of 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid?

1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 1741.89 g/mol, XLogP of 13.02, 13 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 161338491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).