2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H22N2O4S — CID 4117829

IUPAC2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cc(OC)c(C2Oc3ccccc3C3CC(c4cccs4)=NN32)cc1OC
InChIInChI=1S/C23H22N2O4S/c1-26-19-13-21(28-3)20(27-2)11-15(19)23-25-17(14-7-4-5-8-18(14)29-23)12-16(24-25)22-9-6-10-30-22/h4-11,13,17,23H,12H2,1-3H3
InChIKeyLHZSDJAGDKHODQ-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.02
Rot. Bonds5

About 2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4117829) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID4117829
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cc(OC)c(C2Oc3ccccc3C3CC(c4cccs4)=NN32)cc1OC
InChIInChI=1S/C23H22N2O4S/c1-26-19-13-21(28-3)20(27-2)11-15(19)23-25-17(14-7-4-5-8-18(14)29-23)12-16(24-25)22-9-6-10-30-22/h4-11,13,17,23H,12H2,1-3H3
InChIKeyLHZSDJAGDKHODQ-UHFFFAOYSA-N
XLogP5.02
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4117829) is 2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cc(OC)c(C2Oc3ccccc3C3CC(c4cccs4)=NN32)cc1OC.
What is the InChIKey of 2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is LHZSDJAGDKHODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-26-19-13-21(28-3)20(27-2)11-15(19)23-25-17(14-7-4-5-8-18(14)29-23)12-16(24-25)22-9-6-10-30-22/h4-11,13,17,23H,12H2,1-3H3.
What are the key properties of 2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 422.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-5-(2,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4117829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).