1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid

C23H16ClN3O4S — CID 58331350

About 1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid

1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid (PubChem CID 58331350) has the molecular formula C23H16ClN3O4S and a molecular weight of 465.92 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid
• PubChem CID: 58331350
• Molecular Formula: C23H16ClN3O4S
• Molecular Weight: 465.92 g/mol
• Exact Mass: 465.06
• IUPAC Name: 1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid
• SMILES: Cc1csc2c(=O)n(-c3c(C(=O)O)n(Cc4ccccc4)c4ccc(Cl)cc34)c(=O)[nH]c12
• InChI: InChI=1S/C23H16ClN3O4S/c1-12-11-32-20-17(12)25-23(31)27(21(20)28)18-15-9-14(24)7-8-16(15)26(19(18)22(29)30)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,25,31)(H,29,30)
• InChIKey: PVXRSZXGKYSTRD-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 97.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.92
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid?

The IUPAC name of 1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid (CID 58331350) is 1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid.

What is the SMILES notation for 1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid?

The canonical SMILES for 1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid is Cc1csc2c(=O)n(-c3c(C(=O)O)n(Cc4ccccc4)c4ccc(Cl)cc34)c(=O)[nH]c12.

What is the InChIKey of 1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid?

The InChIKey is PVXRSZXGKYSTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O4S/c1-12-11-32-20-17(12)25-23(31)27(21(20)28)18-15-9-14(24)7-8-16(15)26(19(18)22(29)30)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,25,31)(H,29,30).

What are the key properties of 1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid?

1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid has a molecular weight of 465.92 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-chloro-3-(7-methyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58331350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).