(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H17ClN2OS — CID 92847469

IUPAC(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1cccs1)O2
InChIInChI=1S/C24H17ClN2OS/c25-18-9-10-22-19(13-18)21-14-20(17-8-7-15-4-1-2-5-16(15)12-17)26-27(21)24(28-22)23-6-3-11-29-23/h1-13,21,24H,14H2/t21-,24+/m1/s1
InChIKeyYQWFXWDKBISWTO-QPPBQGQZSA-N
MW416.93 g/mol
LogP6.80
Rot. Bonds2

About (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92847469) has the molecular formula C24H17ClN2OS and a molecular weight of 416.93 g/mol. Its IUPAC name is (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92847469
Molecular FormulaC24H17ClN2OS
Molecular Weight416.93 g/mol
Exact Mass416.08
IUPAC Name(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1cccs1)O2
InChIInChI=1S/C24H17ClN2OS/c25-18-9-10-22-19(13-18)21-14-20(17-8-7-15-4-1-2-5-16(15)12-17)26-27(21)24(28-22)23-6-3-11-29-23/h1-13,21,24H,14H2/t21-,24+/m1/s1
InChIKeyYQWFXWDKBISWTO-QPPBQGQZSA-N
XLogP6.80
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.93
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643914
2-[(5S,10bS)-9-chloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
CID 92836977
(5R,10bR)-9-chloro-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25399238
9-chloro-2-(furan-2-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3267518
(5S,10bS)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836905
(5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836909
(5R,10bS)-9-chloro-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93233086
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7538635
(5S,10bR)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7538636
(5R,10bS)-9-bromo-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11888870
[(5S,10bS)-9-chloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 92836843

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92847469) is (5S,10bR)-9-chloro-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 (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1cccs1)O2.
What is the InChIKey of (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is YQWFXWDKBISWTO-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H17ClN2OS/c25-18-9-10-22-19(13-18)21-14-20(17-8-7-15-4-1-2-5-16(15)12-17)26-27(21)24(28-22)23-6-3-11-29-23/h1-13,21,24H,14H2/t21-,24+/m1/s1.
What are the key properties of (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 416.93 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92847469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).