7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

C26H26N2O3S — CID 5191016

About 7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 5191016) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 5191016
• Molecular Formula: C26H26N2O3S
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.17
• IUPAC Name: 7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCOc1cccc2c1OC(c1ccc(SC)cc1)N1NC(c3cccc(OC)c3)=CC21
• InChI: InChI=1S/C26H26N2O3S/c1-4-30-24-10-6-9-21-23-16-22(18-7-5-8-19(15-18)29-2)27-28(23)26(31-25(21)24)17-11-13-20(32-3)14-12-17/h5-16,23,26-27H,4H2,1-3H3
• InChIKey: COCUIFKDOZYHFA-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of 7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (CID 5191016) is 7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for 7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for 7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1cccc2c1OC(c1ccc(SC)cc1)N1NC(c3cccc(OC)c3)=CC21.

What is the InChIKey of 7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is COCUIFKDOZYHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-4-30-24-10-6-9-21-23-16-22(18-7-5-8-19(15-18)29-2)27-28(23)26(31-25(21)24)17-11-13-20(32-3)14-12-17/h5-16,23,26-27H,4H2,1-3H3.

What are the key properties of 7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?

7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 446.57 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethoxy-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 5191016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).