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

C40H41N5O4S — CID 165370075

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea (PubChem CID 165370075) has the molecular formula C40H41N5O4S and a molecular weight of 687.87 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea.

Molecular Properties

• Compound Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea
• PubChem CID: 165370075
• Molecular Formula: C40H41N5O4S
• Molecular Weight: 687.87 g/mol
• Exact Mass: 687.29
• IUPAC Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea
• SMILES: COC1(C)COc2c(S(=O)(=NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
• InChI: InChI=1S/C40H41N5O4S/c1-39(48-2)26-45-37(49-27-39)35(25-41-45)50(47,43-38(46)42-36-33-22-12-14-28(33)24-29-15-13-23-34(29)36)44-40(30-16-6-3-7-17-30,31-18-8-4-9-19-31)32-20-10-5-11-21-32/h3-11,16-21,24-25H,12-15,22-23,26-27H2,1-2H3,(H2,42,43,44,46,47)
• InChIKey: BZUVZUGBIUZVGB-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 106.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.87
LogP ≤ 5	7.21
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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea?

The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea (CID 165370075) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea.

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

The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea is COC1(C)COc2c(S(=O)(=NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.

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

The InChIKey is BZUVZUGBIUZVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N5O4S/c1-39(48-2)26-45-37(49-27-39)35(25-41-45)50(47,43-38(46)42-36-33-22-12-14-28(33)24-29-15-13-23-34(29)36)44-40(30-16-6-3-7-17-30,31-18-8-4-9-19-31)32-20-10-5-11-21-32/h3-11,16-21,24-25H,12-15,22-23,26-27H2,1-2H3,(H2,42,43,44,46,47).

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea has a molecular weight of 687.87 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea is sourced from PubChem (CID 165370075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).