methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate

C24H22N2O4S — CID 42456372

IUPACmethyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
SMILESCCOc1cccc2c1O[C@H](c1ccc(C(=O)OC)cc1)N1N=C(c3cccs3)C[C@H]21
InChIInChI=1S/C24H22N2O4S/c1-3-29-20-7-4-6-17-19-14-18(21-8-5-13-31-21)25-26(19)23(30-22(17)20)15-9-11-16(12-10-15)24(27)28-2/h4-13,19,23H,3,14H2,1-2H3/t19-,23-/m1/s1
InChIKeyAHUSSJIDWJMZJW-AUSIDOKSSA-N
MW434.52 g/mol
LogP5.18
Rot. Bonds5

About methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate

methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate (PubChem CID 42456372) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
PubChem CID42456372
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Namemethyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
SMILESCCOc1cccc2c1O[C@H](c1ccc(C(=O)OC)cc1)N1N=C(c3cccs3)C[C@H]21
InChIInChI=1S/C24H22N2O4S/c1-3-29-20-7-4-6-17-19-14-18(21-8-5-13-31-21)25-26(19)23(30-22(17)20)15-9-11-16(12-10-15)24(27)28-2/h4-13,19,23H,3,14H2,1-2H3/t19-,23-/m1/s1
InChIKeyAHUSSJIDWJMZJW-AUSIDOKSSA-N
XLogP5.18
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(5S,10bR)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 51669051
methyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 42456425
methyl 4-[(5S,10bS)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 99735109
(5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51405944
(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
methyl 4-[(5S,10bR)-2-(2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 136878048
methyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 42456670
3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 51474632
5-(4-ethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121956
(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
(5S,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366916
5-(3-ethoxy-4-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 22332316

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The IUPAC name of methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate (CID 42456372) is methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The canonical SMILES for methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate is CCOc1cccc2c1O[C@H](c1ccc(C(=O)OC)cc1)N1N=C(c3cccs3)C[C@H]21.
What is the InChIKey of methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The InChIKey is AHUSSJIDWJMZJW-AUSIDOKSSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-3-29-20-7-4-6-17-19-14-18(21-8-5-13-31-21)25-26(19)23(30-22(17)20)15-9-11-16(12-10-15)24(27)28-2/h4-13,19,23H,3,14H2,1-2H3/t19-,23-/m1/s1.
What are the key properties of methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate has a molecular weight of 434.52 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate is sourced from PubChem (CID 42456372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).