7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

C21H24N2O2S — CID 5011745

About 7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (PubChem CID 5011745) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].

Molecular Properties

• Compound Name: 7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
• PubChem CID: 5011745
• Molecular Formula: C21H24N2O2S
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.16
• IUPAC Name: 7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
• SMILES: COc1cccc2c1OC1(CCC(C)CC1)N1N=C(c3cccs3)CC21
• InChI: InChI=1S/C21H24N2O2S/c1-14-8-10-21(11-9-14)23-17(13-16(22-23)19-7-4-12-26-19)15-5-3-6-18(24-2)20(15)25-21/h3-7,12,14,17H,8-11,13H2,1-2H3
• InChIKey: MLDXQVAJFXMTDN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 34.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.50
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?

The IUPAC name of 7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (CID 5011745) is 7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].

What is the SMILES notation for 7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?

The canonical SMILES for 7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is COc1cccc2c1OC1(CCC(C)CC1)N1N=C(c3cccs3)CC21.

What is the InChIKey of 7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?

The InChIKey is MLDXQVAJFXMTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-14-8-10-21(11-9-14)23-17(13-16(22-23)19-7-4-12-26-19)15-5-3-6-18(24-2)20(15)25-21/h3-7,12,14,17H,8-11,13H2,1-2H3.

What are the key properties of 7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?

7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] has a molecular weight of 368.50 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is sourced from PubChem (CID 5011745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).