methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate

C11H10FNO2S — CID 50988561

IUPACmethyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1CN
InChIInChI=1S/C11H10FNO2S/c1-15-11(14)10-6(5-13)9-7(12)3-2-4-8(9)16-10/h2-4H,5,13H2,1H3
InChIKeyREGOKAMUOYQAOG-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.29
Rot. Bonds2

About methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate

methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 50988561) has the molecular formula C11H10FNO2S and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID50988561
Molecular FormulaC11H10FNO2S
Molecular Weight239.27 g/mol
Exact Mass239.04
IUPAC Namemethyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1CN
InChIInChI=1S/C11H10FNO2S/c1-15-11(14)10-6(5-13)9-7(12)3-2-4-8(9)16-10/h2-4H,5,13H2,1H3
InChIKeyREGOKAMUOYQAOG-UHFFFAOYSA-N
XLogP2.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate (CID 50988561) is methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(F)c2c1CN.
What is the InChIKey of methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is REGOKAMUOYQAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2S/c1-15-11(14)10-6(5-13)9-7(12)3-2-4-8(9)16-10/h2-4H,5,13H2,1H3.
What are the key properties of methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate?
methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 50988561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).