1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one

C23H23ClFN3O6S3 — CID 157218125

About 1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one

1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one (PubChem CID 157218125) has the molecular formula C23H23ClFN3O6S3 and a molecular weight of 588.10 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one
• PubChem CID: 157218125
• Molecular Formula: C23H23ClFN3O6S3
• Molecular Weight: 588.10 g/mol
• Exact Mass: 587.04
• IUPAC Name: 1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one
• SMILES: CS(=O)(=O)CCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3CCCC3N(Cc3ccc(F)cc3Cl)C1=O)N2
• InChI: InChI=1S/C23H23ClFN3O6S3/c1-36(31,32)8-7-13-11-35-22-20(13)37(33,34)27-21(26-22)18-19(29)15-3-2-4-17(15)28(23(18)30)10-12-5-6-14(25)9-16(12)24/h5-6,9,11,15,17,29H,2-4,7-8,10H2,1H3,(H,26,27)
• InChIKey: ASQUPNFGZDAOGW-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 133.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.10
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one?

The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one (CID 157218125) is 1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one.

What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one?

The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one is CS(=O)(=O)CCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3CCCC3N(Cc3ccc(F)cc3Cl)C1=O)N2.

What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one?

The InChIKey is ASQUPNFGZDAOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O6S3/c1-36(31,32)8-7-13-11-35-22-20(13)37(33,34)27-21(26-22)18-19(29)15-3-2-4-17(15)28(23(18)30)10-12-5-6-14(25)9-16(12)24/h5-6,9,11,15,17,29H,2-4,7-8,10H2,1H3,(H,26,27).

What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one?

1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one has a molecular weight of 588.10 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one is sourced from PubChem (CID 157218125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).