4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol

C22H20N2O4S — CID 7118201

IUPAC4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN23)cc(OC)c1O
InChIInChI=1S/C22H20N2O4S/c1-26-18-10-13(11-19(27-2)21(18)25)22-24-16(14-6-3-4-7-17(14)28-22)12-15(23-24)20-8-5-9-29-20/h3-11,16,22,25H,12H2,1-2H3/t16-,22+/m0/s1
InChIKeyXZRWLORIUTVVOV-KSFYIVLOSA-N
MW408.48 g/mol
LogP4.71
Rot. Bonds4

About 4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol

4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol (PubChem CID 7118201) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol
PubChem CID7118201
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN23)cc(OC)c1O
InChIInChI=1S/C22H20N2O4S/c1-26-18-10-13(11-19(27-2)21(18)25)22-24-16(14-6-3-4-7-17(14)28-22)12-15(23-24)20-8-5-9-29-20/h3-11,16,22,25H,12H2,1-2H3/t16-,22+/m0/s1
InChIKeyXZRWLORIUTVVOV-KSFYIVLOSA-N
XLogP4.71
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol with MolForge

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Related Compounds

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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,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
(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
4-[(5R,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 1228793
5-(2-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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(5S,10bS)-5-(2-bromo-4,5-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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(5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 7209701
2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
CID 4117831

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol (CID 7118201) is 4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol is COc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN23)cc(OC)c1O.
What is the InChIKey of 4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol?
The InChIKey is XZRWLORIUTVVOV-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-26-18-10-13(11-19(27-2)21(18)25)22-24-16(14-6-3-4-7-17(14)28-22)12-15(23-24)20-8-5-9-29-20/h3-11,16,22,25H,12H2,1-2H3/t16-,22+/m0/s1.
What are the key properties of 4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol?
4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol has a molecular weight of 408.48 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,10bS)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,6-dimethoxyphenol is sourced from PubChem (CID 7118201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).