3-[2-[(5-fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide

C25H26FN5O4S2 — CID 58981077

About 3-[2-[(5-fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide

3-[2-[(5-fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide (PubChem CID 58981077) has the molecular formula C25H26FN5O4S2 and a molecular weight of 543.65 g/mol. Its IUPAC name is 3-[2-[(5-fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[2-[(5-fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide
• PubChem CID: 58981077
• Molecular Formula: C25H26FN5O4S2
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.14
• IUPAC Name: 3-[2-[(5-fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(S(N)(=O)=O)c3)n(CC3=CSC4C=CC(F)=CC34)nc21
• InChI: InChI=1S/C25H26FN5O4S2/c1-14(2)11-30-23-21(24(32)29(3)25(30)33)22(15-5-4-6-18(9-15)37(27,34)35)31(28-23)12-16-13-36-20-8-7-17(26)10-19(16)20/h4-10,13-14,19-20H,11-12H2,1-3H3,(H2,27,34,35)
• InChIKey: FWUPYWSKWBJUGC-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide?

The IUPAC name of 3-[2-[(5-fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide (CID 58981077) is 3-[2-[(5-fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide.

What is the SMILES notation for 3-[2-[(5-fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide?

The canonical SMILES for 3-[2-[(5-fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(S(N)(=O)=O)c3)n(CC3=CSC4C=CC(F)=CC34)nc21.

What is the InChIKey of 3-[2-[(5-fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide?

The InChIKey is FWUPYWSKWBJUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S2/c1-14(2)11-30-23-21(24(32)29(3)25(30)33)22(15-5-4-6-18(9-15)37(27,34)35)31(28-23)12-16-13-36-20-8-7-17(26)10-19(16)20/h4-10,13-14,19-20H,11-12H2,1-3H3,(H2,27,34,35).

What are the key properties of 3-[2-[(5-fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide?

3-[2-[(5-fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide has a molecular weight of 543.65 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(5-fluoro-3a,7a-dihydro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 58981077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).