1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2,3-dihydropyridin-6-one

C21H22FN3O6S3 — CID 146977249

About 1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2,3-dihydropyridin-6-one

1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2,3-dihydropyridin-6-one (PubChem CID 146977249) has the molecular formula C21H22FN3O6S3 and a molecular weight of 527.62 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2,3-dihydropyridin-6-one
• PubChem CID: 146977249
• Molecular Formula: C21H22FN3O6S3
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.07
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2,3-dihydropyridin-6-one
• SMILES: CC1CN(Cc2ccc(F)cc2)C(=O)C(C2=NS(=O)(=O)c3c(CCS(C)(=O)=O)csc3N2)=C1O
• InChI: InChI=1S/C21H22FN3O6S3/c1-12-9-25(10-13-3-5-15(22)6-4-13)21(27)16(17(12)26)19-23-20-18(34(30,31)24-19)14(11-32-20)7-8-33(2,28)29/h3-6,11-12,26H,7-10H2,1-2H3,(H,23,24)
• InChIKey: ANPKXCXSSHHGEA-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 133.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2,3-dihydropyridin-6-one?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2,3-dihydropyridin-6-one (CID 146977249) is 1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2,3-dihydropyridin-6-one.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2,3-dihydropyridin-6-one?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2,3-dihydropyridin-6-one is CC1CN(Cc2ccc(F)cc2)C(=O)C(C2=NS(=O)(=O)c3c(CCS(C)(=O)=O)csc3N2)=C1O.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2,3-dihydropyridin-6-one?

The InChIKey is ANPKXCXSSHHGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O6S3/c1-12-9-25(10-13-3-5-15(22)6-4-13)21(27)16(17(12)26)19-23-20-18(34(30,31)24-19)14(11-32-20)7-8-33(2,28)29/h3-6,11-12,26H,7-10H2,1-2H3,(H,23,24).

What are the key properties of 1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2,3-dihydropyridin-6-one?

1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2,3-dihydropyridin-6-one has a molecular weight of 527.62 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 146977249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).