1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C41H43N5O4S — CID 165370214

About 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 165370214) has the molecular formula C41H43N5O4S and a molecular weight of 701.89 g/mol. Its IUPAC name is 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

• Compound Name: 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• PubChem CID: 165370214
• Molecular Formula: C41H43N5O4S
• Molecular Weight: 701.89 g/mol
• Exact Mass: 701.30
• IUPAC Name: 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• SMILES: COC1Cc2cc3c(c(NC(=O)NS(=O)(=NC(c4ccccc4)(c4ccccc4)c4ccccc4)c4cnn5c4OCC(C)(C)C5)c2C1)CCC3
• InChI: InChI=1S/C41H43N5O4S/c1-40(2)26-46-38(50-27-40)36(25-42-46)51(48,44-39(47)43-37-34-21-13-14-28(34)22-29-23-33(49-3)24-35(29)37)45-41(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-12,15-20,22,25,33H,13-14,21,23-24,26-27H2,1-3H3,(H2,43,44,45,47,48)
• InChIKey: JQAPTAYMEIMHAZ-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 106.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.89
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The IUPAC name of 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 165370214) is 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

What is the SMILES notation for 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The canonical SMILES for 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is COC1Cc2cc3c(c(NC(=O)NS(=O)(=NC(c4ccccc4)(c4ccccc4)c4ccccc4)c4cnn5c4OCC(C)(C)C5)c2C1)CCC3.

What is the InChIKey of 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The InChIKey is JQAPTAYMEIMHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N5O4S/c1-40(2)26-46-38(50-27-40)36(25-42-46)51(48,44-39(47)43-37-34-21-13-14-28(34)22-29-23-33(49-3)24-35(29)37)45-41(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-12,15-20,22,25,33H,13-14,21,23-24,26-27H2,1-3H3,(H2,43,44,45,47,48).

What are the key properties of 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 701.89 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 165370214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).