phenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone

C21H16N2O2S — CID 3121944

IUPACphenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone
SMILESO=C(c1ccccc1)C1Oc2ccccc2C2CC(c3cccs3)=NN12
InChIInChI=1S/C21H16N2O2S/c24-20(14-7-2-1-3-8-14)21-23-17(15-9-4-5-10-18(15)25-21)13-16(22-23)19-11-6-12-26-19/h1-12,17,21H,13H2
InChIKeyZUXHVMXOTOYINI-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.50
Rot. Bonds3

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

phenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone (PubChem CID 3121944) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is phenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone.

Molecular Properties

Compound Namephenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone
PubChem CID3121944
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Namephenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone
SMILESO=C(c1ccccc1)C1Oc2ccccc2C2CC(c3cccs3)=NN12
InChIInChI=1S/C21H16N2O2S/c24-20(14-7-2-1-3-8-14)21-23-17(15-9-4-5-10-18(15)25-21)13-16(22-23)19-11-6-12-26-19/h1-12,17,21H,13H2
InChIKeyZUXHVMXOTOYINI-UHFFFAOYSA-N
XLogP4.50
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone?
The IUPAC name of phenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone (CID 3121944) is phenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone.
What is the SMILES notation for phenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone?
The canonical SMILES for phenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone is O=C(c1ccccc1)C1Oc2ccccc2C2CC(c3cccs3)=NN12.
What is the InChIKey of phenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone?
The InChIKey is ZUXHVMXOTOYINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c24-20(14-7-2-1-3-8-14)21-23-17(15-9-4-5-10-18(15)25-21)13-16(22-23)19-11-6-12-26-19/h1-12,17,21H,13H2.
What are the key properties of phenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone?
phenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone has a molecular weight of 360.44 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone is sourced from PubChem (CID 3121944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).