5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid

C24H19BrN4O4S — CID 58331575

About 5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid

5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid (PubChem CID 58331575) has the molecular formula C24H19BrN4O4S and a molecular weight of 539.41 g/mol. Its IUPAC name is 5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid
• PubChem CID: 58331575
• Molecular Formula: C24H19BrN4O4S
• Molecular Weight: 539.41 g/mol
• Exact Mass: 538.03
• IUPAC Name: 5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid
• SMILES: CN(C)c1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Br)ccc32)c1
• InChI: InChI=1S/C24H19BrN4O4S/c1-27(2)15-5-3-4-13(8-15)10-28-19-7-6-14(25)9-16(19)20(21(28)23(31)32)29-22(30)17-11-34-12-18(17)26-24(29)33/h3-9,11-12H,10H2,1-2H3,(H,26,33)(H,31,32)
• InChIKey: BONFPJXJTSAORT-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 100.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.41
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid?

The IUPAC name of 5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid (CID 58331575) is 5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid.

What is the SMILES notation for 5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid?

The canonical SMILES for 5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid is CN(C)c1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Br)ccc32)c1.

What is the InChIKey of 5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid?

The InChIKey is BONFPJXJTSAORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O4S/c1-27(2)15-5-3-4-13(8-15)10-28-19-7-6-14(25)9-16(19)20(21(28)23(31)32)29-22(30)17-11-34-12-18(17)26-24(29)33/h3-9,11-12H,10H2,1-2H3,(H,26,33)(H,31,32).

What are the key properties of 5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid?

5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid has a molecular weight of 539.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-[[3-(dimethylamino)phenyl]methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58331575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).