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

C22H20N2O3S — CID 2922210

IUPAC2-ethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
SMILESCCOc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1O
InChIInChI=1S/C22H20N2O3S/c1-2-26-19-10-5-8-15(21(19)25)22-24-17(14-7-3-4-9-18(14)27-22)13-16(23-24)20-11-6-12-28-20/h3-12,17,22,25H,2,13H2,1H3
InChIKeyBAPKTBYGPQCKON-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.09
Rot. Bonds4

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

2-ethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol (PubChem CID 2922210) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-ethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol.

Molecular Properties

Compound Name2-ethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
PubChem CID2922210
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name2-ethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
SMILESCCOc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1O
InChIInChI=1S/C22H20N2O3S/c1-2-26-19-10-5-8-15(21(19)25)22-24-17(14-7-3-4-9-18(14)27-22)13-16(23-24)20-11-6-12-28-20/h3-12,17,22,25H,2,13H2,1H3
InChIKeyBAPKTBYGPQCKON-UHFFFAOYSA-N
XLogP5.09
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol?
The IUPAC name of 2-ethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol (CID 2922210) is 2-ethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol.
What is the SMILES notation for 2-ethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol?
The canonical SMILES for 2-ethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol is CCOc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1O.
What is the InChIKey of 2-ethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol?
The InChIKey is BAPKTBYGPQCKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-2-26-19-10-5-8-15(21(19)25)22-24-17(14-7-3-4-9-18(14)27-22)13-16(23-24)20-11-6-12-28-20/h3-12,17,22,25H,2,13H2,1H3.
What are the key properties of 2-ethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol?
2-ethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol has a molecular weight of 392.48 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol is sourced from PubChem (CID 2922210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).