4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C24H20N6O3S2 — CID 157316579

About 4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 157316579) has the molecular formula C24H20N6O3S2 and a molecular weight of 504.60 g/mol. Its IUPAC name is 4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

• Compound Name: 4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• PubChem CID: 157316579
• Molecular Formula: C24H20N6O3S2
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.10
• IUPAC Name: 4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• SMILES: Cn1ncc2c(Cn3ncc4c5sc(S(=O)(=O)Cc6ccccc6)nc5n(C)c4c3=O)cccc21
• InChI: InChI=1S/C24H20N6O3S2/c1-28-20-18(21-22(28)27-24(34-21)35(32,33)14-15-7-4-3-5-8-15)12-26-30(23(20)31)13-16-9-6-10-19-17(16)11-25-29(19)2/h3-12H,13-14H2,1-2H3
• InChIKey: DQEQPIBNJZBZIZ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 104.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The IUPAC name of 4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 157316579) is 4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

What is the SMILES notation for 4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The canonical SMILES for 4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1ncc2c(Cn3ncc4c5sc(S(=O)(=O)Cc6ccccc6)nc5n(C)c4c3=O)cccc21.

What is the InChIKey of 4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The InChIKey is DQEQPIBNJZBZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3S2/c1-28-20-18(21-22(28)27-24(34-21)35(32,33)14-15-7-4-3-5-8-15)12-26-30(23(20)31)13-16-9-6-10-19-17(16)11-25-29(19)2/h3-12H,13-14H2,1-2H3.

What are the key properties of 4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 504.60 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 157316579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).