1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea

About 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea

1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea (PubChem CID 165369726) has the molecular formula C39H39N5O3S and a molecular weight of 657.84 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-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)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-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
PubChem CID	165369726
Molecular Formula	C39H39N5O3S
Molecular Weight	657.84 g/mol
Exact Mass	657.28
IUPAC Name	1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
SMILES	CC1(C)COc2c(S(=O)(=NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)Nc3c4c(cc5c3CC5)CCC4)cnn2C1
InChI	InChI=1S/C39H39N5O3S/c1-38(2)25-44-36(47-26-38)34(24-40-44)48(46,42-37(45)41-35-32-20-12-13-27(32)23-28-21-22-33(28)35)43-39(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-11,14-19,23-24H,12-13,20-22,25-26H2,1-2H3,(H2,41,42,43,45,46)
InChIKey	YAWBEOIITJGJRG-UHFFFAOYSA-N
XLogP	7.44
TPSA	97.61 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.84
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)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-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea (CID 165369726) is 1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)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-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)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-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea is CC1(C)COc2c(S(=O)(=NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)Nc3c4c(cc5c3CC5)CCC4)cnn2C1.

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-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea?

The InChIKey is YAWBEOIITJGJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N5O3S/c1-38(2)25-44-36(47-26-38)34(24-40-44)48(46,42-37(45)41-35-32-20-12-13-27(32)23-28-21-22-33(28)35)43-39(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-11,14-19,23-24H,12-13,20-22,25-26H2,1-2H3,(H2,41,42,43,45,46).

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-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea?

1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea has a molecular weight of 657.84 g/mol, XLogP of 7.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea is sourced from PubChem (CID 165369726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).