1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]urea

C38H37N5O4S — CID 165370170

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[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-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]urea (PubChem CID 165370170) has the molecular formula C38H37N5O4S and a molecular weight of 659.81 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[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-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]urea
• PubChem CID: 165370170
• Molecular Formula: C38H37N5O4S
• Molecular Weight: 659.81 g/mol
• Exact Mass: 659.26
• IUPAC Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]urea
• SMILES: O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1OC[C@H](O)C2
• InChI: InChI=1S/C38H37N5O4S/c44-31-24-43-36(47-25-31)34(23-39-43)48(46,41-37(45)40-35-32-20-10-12-26(32)22-27-13-11-21-33(27)35)42-38(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-9,14-19,22-23,31,44H,10-13,20-21,24-25H2,(H2,40,41,42,45,46)/t31-,48?/m1/s1
• InChIKey: XOWJXCMZGNIWHQ-IHAKTQQMSA-N
• XLogP: 6.17
• TPSA: 117.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.81
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
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-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[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-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]urea (CID 165370170) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[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-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[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-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1OC[C@H](O)C2.

What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]urea?

The InChIKey is XOWJXCMZGNIWHQ-IHAKTQQMSA-N. The full InChI is InChI=1S/C38H37N5O4S/c44-31-24-43-36(47-25-31)34(23-39-43)48(46,41-37(45)40-35-32-20-10-12-26(32)22-27-13-11-21-33(27)35)42-38(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-9,14-19,22-23,31,44H,10-13,20-21,24-25H2,(H2,40,41,42,45,46)/t31-,48?/m1/s1.

What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[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-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]urea has a molecular weight of 659.81 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 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-[(6R)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]urea is sourced from PubChem (CID 165370170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).