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

C21H18N2O2S — CID 3900407

IUPAC5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1
InChIInChI=1S/C21H18N2O2S/c1-24-15-7-4-6-14(12-15)21-23-18(16-8-2-3-9-19(16)25-21)13-17(22-23)20-10-5-11-26-20/h2-12,18,21H,13H2,1H3
InChIKeyZWRHJHMRFMXNLP-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.00
Rot. Bonds3

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

5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3900407) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3900407
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1
InChIInChI=1S/C21H18N2O2S/c1-24-15-7-4-6-14(12-15)21-23-18(16-8-2-3-9-19(16)25-21)13-17(22-23)20-10-5-11-26-20/h2-12,18,21H,13H2,1H3
InChIKeyZWRHJHMRFMXNLP-UHFFFAOYSA-N
XLogP5.00
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3900407) is 5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ZWRHJHMRFMXNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-24-15-7-4-6-14(12-15)21-23-18(16-8-2-3-9-19(16)25-21)13-17(22-23)20-10-5-11-26-20/h2-12,18,21H,13H2,1H3.
What are the key properties of 5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 362.45 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3900407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).