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

C22H20N2O3S — CID 26366900

IUPAC(5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c1OC
InChIInChI=1S/C22H20N2O3S/c1-25-19-10-5-8-15(21(19)26-2)22-24-17(14-7-3-4-9-18(14)27-22)13-16(23-24)20-11-6-12-28-20/h3-12,17,22H,13H2,1-2H3/t17-,22-/m1/s1
InChIKeyGRUYKWVAELKVOY-VGOFRKELSA-N
MW392.48 g/mol
LogP5.01
Rot. Bonds4

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

(5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 26366900) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is (5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID26366900
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name(5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c1OC
InChIInChI=1S/C22H20N2O3S/c1-25-19-10-5-8-15(21(19)26-2)22-24-17(14-7-3-4-9-18(14)27-22)13-16(23-24)20-11-6-12-28-20/h3-12,17,22H,13H2,1-2H3/t17-,22-/m1/s1
InChIKeyGRUYKWVAELKVOY-VGOFRKELSA-N
XLogP5.01
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid
CID 3621520
2-thiophen-2-yl-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4560265
5-(2-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2922201
(5S,10bS)-5-(2-bromo-4,5-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366912
(5S,10bR)-9-chloro-2-thiophen-2-yl-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456290
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
9-chloro-5-(2-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5005845
(5R,10bR)-5-(2-propoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366837
5-(2,3-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3799777
5-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 26366546
2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
CID 4117831
(5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40545390

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 26366900) is (5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c1OC.
What is the InChIKey of (5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is GRUYKWVAELKVOY-VGOFRKELSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-25-19-10-5-8-15(21(19)26-2)22-24-17(14-7-3-4-9-18(14)27-22)13-16(23-24)20-11-6-12-28-20/h3-12,17,22H,13H2,1-2H3/t17-,22-/m1/s1.
What are the key properties of (5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 392.48 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 26366900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).