(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C21H16N2O3S — CID 7538635

IUPAC(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESc1csc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1
InChIInChI=1S/C21H16N2O3S/c1-2-5-17-14(4-1)16-11-15(13-7-8-18-19(10-13)25-12-24-18)22-23(16)21(26-17)20-6-3-9-27-20/h1-10,16,21H,11-12H2/t16-,21-/m0/s1
InChIKeyMTMODDHTEBMFBX-KKSFZXQISA-N
MW376.44 g/mol
LogP4.72
Rot. Bonds2

About (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7538635) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7538635
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESc1csc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1
InChIInChI=1S/C21H16N2O3S/c1-2-5-17-14(4-1)16-11-15(13-7-8-18-19(10-13)25-12-24-18)22-23(16)21(26-17)20-6-3-9-27-20/h1-10,16,21H,11-12H2/t16-,21-/m0/s1
InChIKeyMTMODDHTEBMFBX-KKSFZXQISA-N
XLogP4.72
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121926
(5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42399313
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7530073
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(2,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40999852
2-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4645806
(5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124724591
(5R,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643459
(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
(5R,10bR)-2-(4-prop-2-enoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11901568
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51370319
(5R,10bS)-9-bromo-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11888870

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (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) is (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is c1csc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c1.
What is the InChIKey of (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is MTMODDHTEBMFBX-KKSFZXQISA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-2-5-17-14(4-1)16-11-15(13-7-8-18-19(10-13)25-12-24-18)22-23(16)21(26-17)20-6-3-9-27-20/h1-10,16,21H,11-12H2/t16-,21-/m0/s1.
What are the key properties of (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 376.44 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7538635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).