(5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H20N2O2S — CID 11901568

About (5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 11901568) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is (5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 11901568
• Molecular Formula: C23H20N2O2S
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.12
• IUPAC Name: (5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: C=CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccs2)cc1
• InChI: InChI=1S/C23H20N2O2S/c1-2-13-26-17-11-9-16(10-12-17)19-15-20-18-6-3-4-7-21(18)27-23(25(20)24-19)22-8-5-14-28-22/h2-12,14,20,23H,1,13,15H2/t20-,23-/m1/s1
• InChIKey: VKZRSHLBGQBFCS-NFBKMPQASA-N
• XLogP: 5.56
• TPSA: 34.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 11901568) is (5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is C=CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccs2)cc1.

What is the InChIKey of (5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is VKZRSHLBGQBFCS-NFBKMPQASA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-2-13-26-17-11-9-16(10-12-17)19-15-20-18-6-3-4-7-21(18)27-23(25(20)24-19)22-8-5-14-28-22/h2-12,14,20,23H,1,13,15H2/t20-,23-/m1/s1.

What are the key properties of (5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 388.49 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 11901568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).