methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate

C13H11BrFNO2S — CID 114560082

IUPACmethyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2c(F)cccc2Br)c(C)c1N
InChIInChI=1S/C13H11BrFNO2S/c1-6-10(16)12(13(17)18-2)19-11(6)9-7(14)4-3-5-8(9)15/h3-5H,16H2,1-2H3
InChIKeyMDFBDVFPWPOKJY-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.99
Rot. Bonds2

About methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate

methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate (PubChem CID 114560082) has the molecular formula C13H11BrFNO2S and a molecular weight of 344.21 g/mol. Its IUPAC name is methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate
PubChem CID114560082
Molecular FormulaC13H11BrFNO2S
Molecular Weight344.21 g/mol
Exact Mass342.97
IUPAC Namemethyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2c(F)cccc2Br)c(C)c1N
InChIInChI=1S/C13H11BrFNO2S/c1-6-10(16)12(13(17)18-2)19-11(6)9-7(14)4-3-5-8(9)15/h3-5H,16H2,1-2H3
InChIKeyMDFBDVFPWPOKJY-UHFFFAOYSA-N
XLogP3.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate (CID 114560082) is methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate is COC(=O)c1sc(-c2c(F)cccc2Br)c(C)c1N.
What is the InChIKey of methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate?
The InChIKey is MDFBDVFPWPOKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S/c1-6-10(16)12(13(17)18-2)19-11(6)9-7(14)4-3-5-8(9)15/h3-5H,16H2,1-2H3.
What are the key properties of methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate?
methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate has a molecular weight of 344.21 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 114560082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).