8-amino-5-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one

C24H25FN8O3S2 — CID 146467254

About 8-amino-5-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one

8-amino-5-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one (PubChem CID 146467254) has the molecular formula C24H25FN8O3S2 and a molecular weight of 556.65 g/mol. Its IUPAC name is 8-amino-5-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one.

Molecular Properties

• Compound Name: 8-amino-5-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
• PubChem CID: 146467254
• Molecular Formula: C24H25FN8O3S2
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.15
• IUPAC Name: 8-amino-5-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
• SMILES: [H]N=S(C)(=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
• InChI: InChI=1S/C24H25FN8O3S2/c1-38(27,35)15-4-5-18(16(25)13-15)31-9-6-30(7-10-31)8-11-32-22-21(37-24(32)34)19-14-17(20-3-2-12-36-20)29-33(19)23(26)28-22/h2-5,12-14,27H,6-11H2,1H3,(H2,26,28)
• InChIKey: LSOLKVLJIKCOFU-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 138.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 8-amino-5-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?

The IUPAC name of 8-amino-5-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one (CID 146467254) is 8-amino-5-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one.

What is the SMILES notation for 8-amino-5-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?

The canonical SMILES for 8-amino-5-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one is [H]N=S(C)(=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1.

What is the InChIKey of 8-amino-5-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?

The InChIKey is LSOLKVLJIKCOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O3S2/c1-38(27,35)15-4-5-18(16(25)13-15)31-9-6-30(7-10-31)8-11-32-22-21(37-24(32)34)19-14-17(20-3-2-12-36-20)29-33(19)23(26)28-22/h2-5,12-14,27H,6-11H2,1H3,(H2,26,28).

What are the key properties of 8-amino-5-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?

8-amino-5-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one has a molecular weight of 556.65 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-amino-5-[2-[4-[2-fluoro-4-(methylsulfonimidoyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one is sourced from PubChem (CID 146467254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).