3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol

C20H16N2O2S — CID 7209701

IUPAC3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
SMILESOc1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c1
InChIInChI=1S/C20H16N2O2S/c23-14-6-3-5-13(11-14)20-22-17(15-7-1-2-8-18(15)24-20)12-16(21-22)19-9-4-10-25-19/h1-11,17,20,23H,12H2/t17-,20+/m1/s1
InChIKeyBOURZNRLAYPTDH-XLIONFOSSA-N
MW348.43 g/mol
LogP4.70
Rot. Bonds2

About 3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol

3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol (PubChem CID 7209701) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol.

Molecular Properties

Compound Name3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
PubChem CID7209701
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
SMILESOc1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c1
InChIInChI=1S/C20H16N2O2S/c23-14-6-3-5-13(11-14)20-22-17(15-7-1-2-8-18(15)24-20)12-16(21-22)19-9-4-10-25-19/h1-11,17,20,23H,12H2/t17-,20+/m1/s1
InChIKeyBOURZNRLAYPTDH-XLIONFOSSA-N
XLogP4.70
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5R,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol
CID 1228793
2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
CID 4117831
5-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 26366546
5-pyridin-3-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3423167
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
(5R,10bS)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98696060
2-thiophen-2-yl-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4560265
(5R,10bS)-5-(5-bromofuran-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366544
5-(4-ethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121956
5-(3-ethoxy-4-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 22332316
(5S,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366916
(5R,10bS)-5-(3-methoxy-4-phenylmethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40927222

Frequently Asked Questions

What is the IUPAC name of 3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol?
The IUPAC name of 3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol (CID 7209701) is 3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol.
What is the SMILES notation for 3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol?
The canonical SMILES for 3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol is Oc1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c1.
What is the InChIKey of 3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol?
The InChIKey is BOURZNRLAYPTDH-XLIONFOSSA-N. The full InChI is InChI=1S/C20H16N2O2S/c23-14-6-3-5-13(11-14)20-22-17(15-7-1-2-8-18(15)24-20)12-16(21-22)19-9-4-10-25-19/h1-11,17,20,23H,12H2/t17-,20+/m1/s1.
What are the key properties of 3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol?
3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol has a molecular weight of 348.43 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenol is sourced from PubChem (CID 7209701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).