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

C16H14N2O2S — CID 4206681

IUPAC1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone
SMILESCC(=O)C1Oc2ccccc2C2CC(c3cccs3)=NN12
InChIInChI=1S/C16H14N2O2S/c1-10(19)16-18-13(11-5-2-3-6-14(11)20-16)9-12(17-18)15-7-4-8-21-15/h2-8,13,16H,9H2,1H3
InChIKeyGGQKABWCJYUHBI-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.21
Rot. Bonds2

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

1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone (PubChem CID 4206681) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone
PubChem CID4206681
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone
SMILESCC(=O)C1Oc2ccccc2C2CC(c3cccs3)=NN12
InChIInChI=1S/C16H14N2O2S/c1-10(19)16-18-13(11-5-2-3-6-14(11)20-16)9-12(17-18)15-7-4-8-21-15/h2-8,13,16H,9H2,1H3
InChIKeyGGQKABWCJYUHBI-UHFFFAOYSA-N
XLogP3.21
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
CID 4117831
4-[(5R,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 1228793
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
(5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366544
3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 7209701
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
(9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone
CID 23775513
[(5S,10bR)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 6550171
5-(4-ethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121956
2-thiophen-2-yl-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4560265

Frequently Asked Questions

What is the IUPAC name of 1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone?
The IUPAC name of 1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone (CID 4206681) is 1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone.
What is the SMILES notation for 1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone?
The canonical SMILES for 1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone is CC(=O)C1Oc2ccccc2C2CC(c3cccs3)=NN12.
What is the InChIKey of 1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone?
The InChIKey is GGQKABWCJYUHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10(19)16-18-13(11-5-2-3-6-14(11)20-16)9-12(17-18)15-7-4-8-21-15/h2-8,13,16H,9H2,1H3.
What are the key properties of 1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone?
1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone has a molecular weight of 298.37 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)ethanone is sourced from PubChem (CID 4206681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).