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

C23H22N2O2S — CID 26366837

IUPAC(5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCOc1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN21
InChIInChI=1S/C23H22N2O2S/c1-2-13-26-20-10-5-4-9-17(20)23-25-19(16-8-3-6-11-21(16)27-23)15-18(24-25)22-12-7-14-28-22/h3-12,14,19,23H,2,13,15H2,1H3/t19-,23-/m1/s1
InChIKeyDUNKYDKHXXHSBW-AUSIDOKSSA-N
MW390.51 g/mol
LogP5.78
Rot. Bonds5

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

(5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 26366837) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is (5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID26366837
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name(5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCOc1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN21
InChIInChI=1S/C23H22N2O2S/c1-2-13-26-20-10-5-4-9-17(20)23-25-19(16-8-3-6-11-21(16)27-23)15-18(24-25)22-12-7-14-28-22/h3-12,14,19,23H,2,13,15H2,1H3/t19-,23-/m1/s1
InChIKeyDUNKYDKHXXHSBW-AUSIDOKSSA-N
XLogP5.78
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 26366837) is (5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCOc1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN21.
What is the InChIKey of (5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is DUNKYDKHXXHSBW-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-2-13-26-20-10-5-4-9-17(20)23-25-19(16-8-3-6-11-21(16)27-23)15-18(24-25)22-12-7-14-28-22/h3-12,14,19,23H,2,13,15H2,1H3/t19-,23-/m1/s1.
What are the key properties of (5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 390.51 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 26366837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).