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)C1=C(C2=C(S1)C3=C(C=C2)N(N=C3F)C4CCCCO4)Br
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
MW413.30 g/mol
LogP4.70
Rot. Bonds3

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 413.30 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 Weight413.30 g/mol
Exact Mass411.99
IUPAC Namemethyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate
SMILESCOC(=O)C1=C(C2=C(S1)C3=C(C=C2)N(N=C3F)C4CCCCO4)Br
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
XLogP4.70
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity502

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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)C1=C(C2=C(S1)C3=C(C=C2)N(N=C3F)C4CCCCO4)Br.
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 413.30 g/mol, XLogP of 4.70, 3 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).