(5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C21H18N2O2S — CID 51463528

IUPAC(5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc2c1O[C@@H](c1cccs1)N1N=C(c3ccccc3)C[C@H]21
InChIInChI=1S/C21H18N2O2S/c1-24-18-10-5-9-15-17-13-16(14-7-3-2-4-8-14)22-23(17)21(25-20(15)18)19-11-6-12-26-19/h2-12,17,21H,13H2,1H3/t17-,21+/m1/s1
InChIKeyROINBPDEQNYHDI-UTKZUKDTSA-N
MW362.45 g/mol
LogP5.00
Rot. Bonds3

About (5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 51463528) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is (5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID51463528
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name(5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc2c1O[C@@H](c1cccs1)N1N=C(c3ccccc3)C[C@H]21
InChIInChI=1S/C21H18N2O2S/c1-24-18-10-5-9-15-17-13-16(14-7-3-2-4-8-14)22-23(17)21(25-20(15)18)19-11-6-12-26-19/h2-12,17,21H,13H2,1H3/t17-,21+/m1/s1
InChIKeyROINBPDEQNYHDI-UTKZUKDTSA-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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Related Compounds

(5S,10bS)-7-methoxy-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167345
(5S,10bS)-7-methoxy-2-phenyl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7493635
(5R,10bR)-7-methoxy-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453975
(5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7459043
2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121926
3-[(5S,10bR)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 51474634
3-[(5R,10bR)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 41410880
2-(4-chlorophenyl)-7-methoxy-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4091201
(5R,10bS)-5-ethyl-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7722642
(5S,10bR)-7-methoxy-5-pyridin-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51474638
(5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40545390
(5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99946872

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 51463528) is (5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc2c1O[C@@H](c1cccs1)N1N=C(c3ccccc3)C[C@H]21.
What is the InChIKey of (5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ROINBPDEQNYHDI-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-24-18-10-5-9-15-17-13-16(14-7-3-2-4-8-14)22-23(17)21(25-20(15)18)19-11-6-12-26-19/h2-12,17,21H,13H2,1H3/t17-,21+/m1/s1.
What are the key properties of (5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-7-methoxy-2-phenyl-5-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 (5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 51463528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).