(5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H22N2O2S — CID 51474590

IUPAC(5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1cccc2c1O[C@@H](c1ccsc1)N1N=C(c3ccc(C)cc3)C[C@H]21
InChIInChI=1S/C23H22N2O2S/c1-3-26-21-6-4-5-18-20-13-19(16-9-7-15(2)8-10-16)24-25(20)23(27-22(18)21)17-11-12-28-14-17/h4-12,14,20,23H,3,13H2,1-2H3/t20-,23+/m1/s1
InChIKeyTWDVEMQOKPAJFA-OFNKIYASSA-N
MW390.51 g/mol
LogP5.70
Rot. Bonds4

About (5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 51474590) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is (5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID51474590
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name(5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1cccc2c1O[C@@H](c1ccsc1)N1N=C(c3ccc(C)cc3)C[C@H]21
InChIInChI=1S/C23H22N2O2S/c1-3-26-21-6-4-5-18-20-13-19(16-9-7-15(2)8-10-16)24-25(20)23(27-22(18)21)17-11-12-28-14-17/h4-12,14,20,23H,3,13H2,1-2H3/t20-,23+/m1/s1
InChIKeyTWDVEMQOKPAJFA-OFNKIYASSA-N
XLogP5.70
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,10bS)-7-methoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 100834217
(5R,10bR)-7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41410668
(5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 100831422
2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 135901393
(5R,10bS)-7-ethoxy-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41410721
(5S,10bR)-2-(4-bromophenyl)-7-ethoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51665227
7-ethoxy-2-phenyl-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5183782
(5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455843
5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616886
(5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456450
(5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99736878
(5S,10bS)-2-(4-ethoxyphenyl)-7-methoxy-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124769289

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 51474590) is (5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1cccc2c1O[C@@H](c1ccsc1)N1N=C(c3ccc(C)cc3)C[C@H]21.
What is the InChIKey of (5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is TWDVEMQOKPAJFA-OFNKIYASSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-3-26-21-6-4-5-18-20-13-19(16-9-7-15(2)8-10-16)24-25(20)23(27-22(18)21)17-11-12-28-14-17/h4-12,14,20,23H,3,13H2,1-2H3/t20-,23+/m1/s1.
What are the key properties of (5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 390.51 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 51474590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).