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

C21H18N2O3S — CID 4695255

IUPAC2-methoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
SMILESCOc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1O
InChIInChI=1S/C21H18N2O3S/c1-25-18-9-4-7-14(20(18)24)21-23-16(13-6-2-3-8-17(13)26-21)12-15(22-23)19-10-5-11-27-19/h2-11,16,21,24H,12H2,1H3
InChIKeyRYPCGUFJRBGVJA-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.70
Rot. Bonds3

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

2-methoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol (PubChem CID 4695255) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-methoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol.

Molecular Properties

Compound Name2-methoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
PubChem CID4695255
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name2-methoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
SMILESCOc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1O
InChIInChI=1S/C21H18N2O3S/c1-25-18-9-4-7-14(20(18)24)21-23-16(13-6-2-3-8-17(13)26-21)12-15(22-23)19-10-5-11-27-19/h2-11,16,21,24H,12H2,1H3
InChIKeyRYPCGUFJRBGVJA-UHFFFAOYSA-N
XLogP4.70
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.70
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-methoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol?
The IUPAC name of 2-methoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol (CID 4695255) is 2-methoxy-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-methoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol?
The canonical SMILES for 2-methoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol is COc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1O.
What is the InChIKey of 2-methoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol?
The InChIKey is RYPCGUFJRBGVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-25-18-9-4-7-14(20(18)24)21-23-16(13-6-2-3-8-17(13)26-21)12-15(22-23)19-10-5-11-27-19/h2-11,16,21,24H,12H2,1H3.
What are the key properties of 2-methoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol?
2-methoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol has a molecular weight of 378.45 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol is sourced from PubChem (CID 4695255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).