methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate

C16H14BrFN2O3S — CID 168931532

IUPACmethyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate
SMILESCOC(=O)c1sc2c(ccc3c2c(F)nn3C2CCCCO2)c1Br
InChIInChI=1S/C16H14BrFN2O3S/c1-22-16(21)14-12(17)8-5-6-9-11(13(8)24-14)15(18)19-20(9)10-4-2-3-7-23-10/h5-6,10H,2-4,7H2,1H3
InChIKeyXGAZSQUWPCCGEX-UHFFFAOYSA-N
MW413.27 g/mol
LogP4.64
Rot. Bonds2

About methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate

methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate (PubChem CID 168931532) has the molecular formula C16H14BrFN2O3S and a molecular weight of 413.27 g/mol. Its IUPAC name is methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate
PubChem CID168931532
Molecular FormulaC16H14BrFN2O3S
Molecular Weight413.27 g/mol
Exact Mass411.99
IUPAC Namemethyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate
SMILESCOC(=O)c1sc2c(ccc3c2c(F)nn3C2CCCCO2)c1Br
InChIInChI=1S/C16H14BrFN2O3S/c1-22-16(21)14-12(17)8-5-6-9-11(13(8)24-14)15(18)19-20(9)10-4-2-3-7-23-10/h5-6,10H,2-4,7H2,1H3
InChIKeyXGAZSQUWPCCGEX-UHFFFAOYSA-N
XLogP4.64
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-bromo-1-(oxan-2-yl)indazole-4-carboxylate
CID 72698240
3-bromo-4-methoxy-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
CID 121228857
3-iodo-4-methoxy-1-(oxan-2-yl)indazol-5-ol
CID 169101637
methyl 6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methylpyridine-3-carboxylate
CID 167351144
5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole
CID 160781012
methyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate
CID 166417591
5-bromo-3-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)indazole
CID 166551429
4-fluoro-3-iodo-1-(oxan-2-yl)indazol-5-ol
CID 169101675
ethane;4-fluoro-3-methyl-1-(oxan-2-yl)indazole
CID 144574984
3-bromo-6-methyl-1-(oxan-2-yl)indazole
CID 175654003
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 167451213

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate?
The IUPAC name of methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate (CID 168931532) is methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate?
The canonical SMILES for methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate is COC(=O)c1sc2c(ccc3c2c(F)nn3C2CCCCO2)c1Br.
What is the InChIKey of methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate?
The InChIKey is XGAZSQUWPCCGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O3S/c1-22-16(21)14-12(17)8-5-6-9-11(13(8)24-14)15(18)19-20(9)10-4-2-3-7-23-10/h5-6,10H,2-4,7H2,1H3.
What are the key properties of methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate?
methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate has a molecular weight of 413.27 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate is sourced from PubChem (CID 168931532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).