3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

C22H13ClFN3O7S2 — CID 166065670

About 3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 166065670) has the molecular formula C22H13ClFN3O7S2 and a molecular weight of 549.95 g/mol. Its IUPAC name is 3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• PubChem CID: 166065670
• Molecular Formula: C22H13ClFN3O7S2
• Molecular Weight: 549.95 g/mol
• Exact Mass: 548.99
• IUPAC Name: 3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• SMILES: COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1S(=O)(=O)n1ccc2cc(Cl)ccc21
• InChI: InChI=1S/C22H13ClFN3O7S2/c1-34-16-7-12(24)15(27-20(28)18-13(25-22(27)31)9-35-19(18)21(29)30)8-17(16)36(32,33)26-5-4-10-6-11(23)2-3-14(10)26/h2-9H,1H3,(H,25,31)(H,29,30)
• InChIKey: CDMQHPNPQXEADZ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 140.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.95
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The IUPAC name of 3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 166065670) is 3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The canonical SMILES for 3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1S(=O)(=O)n1ccc2cc(Cl)ccc21.

What is the InChIKey of 3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The InChIKey is CDMQHPNPQXEADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3O7S2/c1-34-16-7-12(24)15(27-20(28)18-13(25-22(27)31)9-35-19(18)21(29)30)8-17(16)36(32,33)26-5-4-10-6-11(23)2-3-14(10)26/h2-9H,1H3,(H,25,31)(H,29,30).

What are the key properties of 3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 549.95 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 166065670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).