(5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H19BrN2O3S — CID 124818983

IUPAC(5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccs2)cc1OC
InChIInChI=1S/C22H19BrN2O3S/c1-26-19-7-5-13(10-20(19)27-2)16-12-17-15-11-14(23)6-8-18(15)28-22(25(17)24-16)21-4-3-9-29-21/h3-11,17,22H,12H2,1-2H3/t17-,22-/m0/s1
InChIKeyOWENNRKZOWIXNV-JTSKRJEESA-N
MW471.38 g/mol
LogP5.77
Rot. Bonds4

About (5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124818983) has the molecular formula C22H19BrN2O3S and a molecular weight of 471.38 g/mol. Its IUPAC name is (5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124818983
Molecular FormulaC22H19BrN2O3S
Molecular Weight471.38 g/mol
Exact Mass470.03
IUPAC Name(5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccs2)cc1OC
InChIInChI=1S/C22H19BrN2O3S/c1-26-19-7-5-13(10-20(19)27-2)16-12-17-15-11-14(23)6-8-18(15)28-22(25(17)24-16)21-4-3-9-29-21/h3-11,17,22H,12H2,1-2H3/t17-,22-/m0/s1
InChIKeyOWENNRKZOWIXNV-JTSKRJEESA-N
XLogP5.77
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,10bR)-9-bromo-2-(4-methoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11946661
(5R,10bS)-9-bromo-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11888870
(5R,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837272
(5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837637
9-bromo-2-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 23917609
2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol
CID 92837249
(5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98127801
(5S,10bS)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124769962
(5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41011113
(5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42399313
9-bromo-2-(furan-2-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3326556
9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3536119

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124818983) is (5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccs2)cc1OC.
What is the InChIKey of (5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is OWENNRKZOWIXNV-JTSKRJEESA-N. The full InChI is InChI=1S/C22H19BrN2O3S/c1-26-19-7-5-13(10-20(19)27-2)16-12-17-15-11-14(23)6-8-18(15)28-22(25(17)24-16)21-4-3-9-29-21/h3-11,17,22H,12H2,1-2H3/t17-,22-/m0/s1.
What are the key properties of (5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 471.38 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124818983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).