7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H18Br2N2O3S — CID 3514345

IUPAC7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2Oc3c(Br)cc(Br)cc3C3CC(c4cccs4)=NN32)cc1OC
InChIInChI=1S/C22H18Br2N2O3S/c1-27-18-6-5-12(8-19(18)28-2)22-26-17(11-16(25-26)20-4-3-7-30-20)14-9-13(23)10-15(24)21(14)29-22/h3-10,17,22H,11H2,1-2H3
InChIKeyAHPIEZKMSAZIKU-UHFFFAOYSA-N
MW550.27 g/mol
LogP6.53
Rot. Bonds4

About 7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3514345) has the molecular formula C22H18Br2N2O3S and a molecular weight of 550.27 g/mol. Its IUPAC name is 7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3514345
Molecular FormulaC22H18Br2N2O3S
Molecular Weight550.27 g/mol
Exact Mass547.94
IUPAC Name7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2Oc3c(Br)cc(Br)cc3C3CC(c4cccs4)=NN32)cc1OC
InChIInChI=1S/C22H18Br2N2O3S/c1-27-18-6-5-12(8-19(18)28-2)22-26-17(11-16(25-26)20-4-3-7-30-20)14-9-13(23)10-15(24)21(14)29-22/h3-10,17,22H,11H2,1-2H3
InChIKeyAHPIEZKMSAZIKU-UHFFFAOYSA-N
XLogP6.53
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.27
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,10bS)-7,9-dibromo-5-(3-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98482701
(5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98353090
(5S,10bS)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837815
(5S,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366916
5-(3-ethoxy-4-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 22332316
(5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98393182
7,9-dibromo-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3280036
(5S,10bS)-7,9-dibromo-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41051833
5-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 26366546
(5S,10bS)-5-(3-methoxy-4-phenylmethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40927223
(5R,10bS)-5-(3-methoxy-4-phenylmethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40927222
(5S,10bS)-5-(2-bromo-4,5-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366912

Frequently Asked Questions

What is the IUPAC name of 7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3514345) is 7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2Oc3c(Br)cc(Br)cc3C3CC(c4cccs4)=NN32)cc1OC.
What is the InChIKey of 7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is AHPIEZKMSAZIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2N2O3S/c1-27-18-6-5-12(8-19(18)28-2)22-26-17(11-16(25-26)20-4-3-7-30-20)14-9-13(23)10-15(24)21(14)29-22/h3-10,17,22H,11H2,1-2H3.
What are the key properties of 7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 550.27 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dibromo-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3514345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).