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

C18H13BrN2O2S — CID 4612074

IUPAC5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)o1
InChIInChI=1S/C18H13BrN2O2S/c19-17-8-7-15(22-17)18-21-13(11-4-1-2-5-14(11)23-18)10-12(20-21)16-6-3-9-24-16/h1-9,13,18H,10H2
InChIKeyFNXJOKNQOLXZFP-UHFFFAOYSA-N
MW401.29 g/mol
LogP5.35
Rot. Bonds2

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

5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4612074) has the molecular formula C18H13BrN2O2S and a molecular weight of 401.29 g/mol. Its IUPAC name is 5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID4612074
Molecular FormulaC18H13BrN2O2S
Molecular Weight401.29 g/mol
Exact Mass399.99
IUPAC Name5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)o1
InChIInChI=1S/C18H13BrN2O2S/c19-17-8-7-15(22-17)18-21-13(11-4-1-2-5-14(11)23-18)10-12(20-21)16-6-3-9-24-16/h1-9,13,18H,10H2
InChIKeyFNXJOKNQOLXZFP-UHFFFAOYSA-N
XLogP5.35
TPSA37.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4612074) is 5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Brc1ccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)o1.
What is the InChIKey of 5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is FNXJOKNQOLXZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O2S/c19-17-8-7-15(22-17)18-21-13(11-4-1-2-5-14(11)23-18)10-12(20-21)16-6-3-9-24-16/h1-9,13,18H,10H2.
What are the key properties of 5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 401.29 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4612074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).