(5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H16Cl2N2OS — CID 11947520

About (5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 11947520) has the molecular formula C24H16Cl2N2OS and a molecular weight of 451.38 g/mol. Its IUPAC name is (5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 11947520
• Molecular Formula: C24H16Cl2N2OS
• Molecular Weight: 451.38 g/mol
• Exact Mass: 450.04
• IUPAC Name: (5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1cccs1)O2
• InChI: InChI=1S/C24H16Cl2N2OS/c25-17-11-18-21-13-20(16-8-7-14-4-1-2-5-15(14)10-16)27-28(21)24(22-6-3-9-30-22)29-23(18)19(26)12-17/h1-12,21,24H,13H2/t21-,24+/m0/s1
• InChIKey: QVOSOVBNUAPCNF-XUZZJYLKSA-N
• XLogP: 7.45
• TPSA: 24.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.38
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 11947520) is (5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1cccs1)O2.

What is the InChIKey of (5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is QVOSOVBNUAPCNF-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H16Cl2N2OS/c25-17-11-18-21-13-20(16-8-7-14-4-1-2-5-15(14)10-16)27-28(21)24(22-6-3-9-30-22)29-23(18)19(26)12-17/h1-12,21,24H,13H2/t21-,24+/m0/s1.

What are the key properties of (5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 451.38 g/mol, XLogP of 7.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 11947520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).