2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol

C22H19ClN2O3S — CID 135901393

IUPAC2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
SMILESCCOc1cccc2c1O[C@H](c1ccsc1)N1N=C(c3cc(Cl)ccc3O)C[C@H]21
InChIInChI=1S/C22H19ClN2O3S/c1-2-27-20-5-3-4-15-18-11-17(16-10-14(23)6-7-19(16)26)24-25(18)22(28-21(15)20)13-8-9-29-12-13/h3-10,12,18,22,26H,2,11H2,1H3/t18-,22-/m1/s1
InChIKeyLPDDLBIBEDCDEM-XMSQKQJNSA-N
MW426.93 g/mol
LogP5.75
Rot. Bonds4

About 2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol

2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol (PubChem CID 135901393) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
PubChem CID135901393
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Name2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
SMILESCCOc1cccc2c1O[C@H](c1ccsc1)N1N=C(c3cc(Cl)ccc3O)C[C@H]21
InChIInChI=1S/C22H19ClN2O3S/c1-2-27-20-5-3-4-15-18-11-17(16-10-14(23)6-7-19(16)26)24-25(18)22(28-21(15)20)13-8-9-29-12-13/h3-10,12,18,22,26H,2,11H2,1H3/t18-,22-/m1/s1
InChIKeyLPDDLBIBEDCDEM-XMSQKQJNSA-N
XLogP5.75
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Analyze 2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol
CID 135760526
2-[(5S,10bS)-7-ethoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 136792374
(5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51474590
2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753604
4-methoxy-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol
CID 135686225
2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 136698631
2-[(5R,10bS)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 136698630
2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135901367
5-[(5R,10bR)-2-(5-chloro-2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 136878101
2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136792364
2-[(5R,10bR)-7-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135901372
2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136753471

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?
The IUPAC name of 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) is 2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol.
What is the SMILES notation for 2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?
The canonical SMILES for 2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol is CCOc1cccc2c1O[C@H](c1ccsc1)N1N=C(c3cc(Cl)ccc3O)C[C@H]21.
What is the InChIKey of 2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?
The InChIKey is LPDDLBIBEDCDEM-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-2-27-20-5-3-4-15-18-11-17(16-10-14(23)6-7-19(16)26)24-25(18)22(28-21(15)20)13-8-9-29-12-13/h3-10,12,18,22,26H,2,11H2,1H3/t18-,22-/m1/s1.
What are the key properties of 2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?
2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol has a molecular weight of 426.93 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,10bR)-7-ethoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol is sourced from PubChem (CID 135901393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).