2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid

C23H20N2O5S — CID 3621520

About 2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid

2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid (PubChem CID 3621520) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid.

Molecular Properties

• Compound Name: 2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid
• PubChem CID: 3621520
• Molecular Formula: C23H20N2O5S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.11
• IUPAC Name: 2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid
• SMILES: COc1ccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c(C(=O)O)c1OC
• InChI: InChI=1S/C23H20N2O5S/c1-28-18-10-9-14(20(23(26)27)21(18)29-2)22-25-16(13-6-3-4-7-17(13)30-22)12-15(24-25)19-8-5-11-31-19/h3-11,16,22H,12H2,1-2H3,(H,26,27)
• InChIKey: LDQBZPLRPVJFHJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 80.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid?

The IUPAC name of 2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid (CID 3621520) is 2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid.

What is the SMILES notation for 2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid?

The canonical SMILES for 2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid is COc1ccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c(C(=O)O)c1OC.

What is the InChIKey of 2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid?

The InChIKey is LDQBZPLRPVJFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-28-18-10-9-14(20(23(26)27)21(18)29-2)22-25-16(13-6-3-4-7-17(13)30-22)12-15(24-25)19-8-5-11-31-19/h3-11,16,22H,12H2,1-2H3,(H,26,27).

What are the key properties of 2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid?

2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid has a molecular weight of 436.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid is sourced from PubChem (CID 3621520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).