methyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate

C15H13BrFN3O2S — CID 168979226

IUPACmethyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(Br)cc1CNc1cc(F)c2nn(C)cc2c1
InChIInChI=1S/C15H13BrFN3O2S/c1-20-7-9-3-10(5-11(17)13(9)19-20)18-6-8-4-12(16)23-14(8)15(21)22-2/h3-5,7,18H,6H2,1-2H3
InChIKeyWLNIVFRRCIERFM-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.94
Rot. Bonds4

About methyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate

methyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate (PubChem CID 168979226) has the molecular formula C15H13BrFN3O2S and a molecular weight of 398.26 g/mol. Its IUPAC name is methyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate
PubChem CID168979226
Molecular FormulaC15H13BrFN3O2S
Molecular Weight398.26 g/mol
Exact Mass396.99
IUPAC Namemethyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(Br)cc1CNc1cc(F)c2nn(C)cc2c1
InChIInChI=1S/C15H13BrFN3O2S/c1-20-7-9-3-10(5-11(17)13(9)19-20)18-6-8-4-12(16)23-14(8)15(21)22-2/h3-5,7,18H,6H2,1-2H3
InChIKeyWLNIVFRRCIERFM-UHFFFAOYSA-N
XLogP3.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate (CID 168979226) is methyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate is COC(=O)c1sc(Br)cc1CNc1cc(F)c2nn(C)cc2c1.
What is the InChIKey of methyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate?
The InChIKey is WLNIVFRRCIERFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3O2S/c1-20-7-9-3-10(5-11(17)13(9)19-20)18-6-8-4-12(16)23-14(8)15(21)22-2/h3-5,7,18H,6H2,1-2H3.
What are the key properties of methyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate?
methyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate has a molecular weight of 398.26 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 168979226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).