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

C23H22N2O4S — CID 42456761

IUPAC(5R,10bS)-5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(OC)c([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cccs4)=NN23)c1
InChIInChI=1S/C23H22N2O4S/c1-26-14-9-10-19(27-2)16(12-14)23-25-18(13-17(24-25)21-8-5-11-30-21)15-6-4-7-20(28-3)22(15)29-23/h4-12,18,23H,13H2,1-3H3/t18-,23+/m0/s1
InChIKeyJRXOJSUKFBQUBH-FDDCHVKYSA-N
MW422.51 g/mol
LogP5.02
Rot. Bonds5

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

(5R,10bS)-5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42456761) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is (5R,10bS)-5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID42456761
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name(5R,10bS)-5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(OC)c([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cccs4)=NN23)c1
InChIInChI=1S/C23H22N2O4S/c1-26-14-9-10-19(27-2)16(12-14)23-25-18(13-17(24-25)21-8-5-11-30-21)15-6-4-7-20(28-3)22(15)29-23/h4-12,18,23H,13H2,1-3H3/t18-,23+/m0/s1
InChIKeyJRXOJSUKFBQUBH-FDDCHVKYSA-N
XLogP5.02
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5R,10bR)-5-(2-chlorophenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40545390
(5S,10bR)-7-methoxy-5-pyridin-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51474638
2-[5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135686146
2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136878070
2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3435238
(5R,10bR)-5-(2,3-dimethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366900
9-chloro-5-(2-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5005845
(5R,10bS)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42496891
2-[(5S,10bR)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136878066
(5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51463528
(5S,10bS)-7-ethoxy-5-(3-methylthiophen-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 8700129
2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136878141

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42456761) is (5R,10bS)-5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(OC)c([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cccs4)=NN23)c1.
What is the InChIKey of (5R,10bS)-5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is JRXOJSUKFBQUBH-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-26-14-9-10-19(27-2)16(12-14)23-25-18(13-17(24-25)21-8-5-11-30-21)15-6-4-7-20(28-3)22(15)29-23/h4-12,18,23H,13H2,1-3H3/t18-,23+/m0/s1.
What are the key properties of (5R,10bS)-5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 422.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42456761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).