3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

C23H18ClFN2O7S2 — CID 118097966

About 3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 118097966) has the molecular formula C23H18ClFN2O7S2 and a molecular weight of 552.99 g/mol. Its IUPAC name is 3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• PubChem CID: 118097966
• Molecular Formula: C23H18ClFN2O7S2
• Molecular Weight: 552.99 g/mol
• Exact Mass: 552.02
• IUPAC Name: 3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• SMILES: COc1ccc(Cl)cc1C(C)(C)S(=O)(=O)c1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
• InChI: InChI=1S/C23H18ClFN2O7S2/c1-23(2,13-8-11(24)4-7-17(13)34-3)36(32,33)12-5-6-14(25)16(9-12)27-20(28)18-15(26-22(27)31)10-35-19(18)21(29)30/h4-10H,1-3H3,(H,26,31)(H,29,30)
• InChIKey: LYXQYUQPXBDFQA-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 135.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.99
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The IUPAC name of 3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 118097966) is 3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The canonical SMILES for 3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is COc1ccc(Cl)cc1C(C)(C)S(=O)(=O)c1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1.

What is the InChIKey of 3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The InChIKey is LYXQYUQPXBDFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O7S2/c1-23(2,13-8-11(24)4-7-17(13)34-3)36(32,33)12-5-6-14(25)16(9-12)27-20(28)18-15(26-22(27)31)10-35-19(18)21(29)30/h4-10H,1-3H3,(H,26,31)(H,29,30).

What are the key properties of 3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 552.99 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118097966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).