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

C20H16N2O2S — CID 4117831

IUPAC2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
SMILESOc1ccccc1C1Oc2ccccc2C2CC(c3cccs3)=NN21
InChIInChI=1S/C20H16N2O2S/c23-17-8-3-1-7-14(17)20-22-16(13-6-2-4-9-18(13)24-20)12-15(21-22)19-10-5-11-25-19/h1-11,16,20,23H,12H2
InChIKeyFKUCTQLWKBYBAP-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.70
Rot. Bonds2

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

2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol (PubChem CID 4117831) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol.

Molecular Properties

Compound Name2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
PubChem CID4117831
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
SMILESOc1ccccc1C1Oc2ccccc2C2CC(c3cccs3)=NN21
InChIInChI=1S/C20H16N2O2S/c23-17-8-3-1-7-14(17)20-22-16(13-6-2-4-9-18(13)24-20)12-15(21-22)19-10-5-11-25-19/h1-11,16,20,23H,12H2
InChIKeyFKUCTQLWKBYBAP-UHFFFAOYSA-N
XLogP4.70
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5R,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 1228793
3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 7209701
(5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366544
5-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 26366546
1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone
CID 4206681
4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol
CID 7118201
5-pyridin-3-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3423167
(5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366900
(5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366837
(5S,10bS)-5-(2-bromo-4,5-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366912
5-(2-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2922201
2-[(5R,10bR)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 32863595

Frequently Asked Questions

What is the IUPAC name of 2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol?
The IUPAC name of 2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol (CID 4117831) is 2-(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-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol?
The canonical SMILES for 2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol is Oc1ccccc1C1Oc2ccccc2C2CC(c3cccs3)=NN21.
What is the InChIKey of 2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol?
The InChIKey is FKUCTQLWKBYBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c23-17-8-3-1-7-14(17)20-22-16(13-6-2-4-9-18(13)24-20)12-15(21-22)19-10-5-11-25-19/h1-11,16,20,23H,12H2.
What are the key properties of 2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol?
2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol has a molecular weight of 348.43 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol is sourced from PubChem (CID 4117831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).