methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate

C10H8FNO2S — CID 2759752

IUPACmethyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C10H8FNO2S/c1-14-10(13)9-8(12)7-5(11)3-2-4-6(7)15-9/h2-4H,12H2,1H3
InChIKeyWOWVQQVKSSAEDP-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.41
Rot. Bonds1

About methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate

methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 2759752) has the molecular formula C10H8FNO2S and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID2759752
Molecular FormulaC10H8FNO2S
Molecular Weight225.24 g/mol
Exact Mass225.03
IUPAC Namemethyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C10H8FNO2S/c1-14-10(13)9-8(12)7-5(11)3-2-4-6(7)15-9/h2-4H,12H2,1H3
InChIKeyWOWVQQVKSSAEDP-UHFFFAOYSA-N
XLogP2.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate (CID 2759752) is methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(F)c2c1N.
What is the InChIKey of methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is WOWVQQVKSSAEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2S/c1-14-10(13)9-8(12)7-5(11)3-2-4-6(7)15-9/h2-4H,12H2,1H3.
What are the key properties of methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate?
methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 225.24 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2759752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).