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

C10H9NO2S — CID 874720

IUPACmethyl 3-amino-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1N
InChIInChI=1S/C10H9NO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,11H2,1H3
InChIKeyVLHHEYMZLXKSQO-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.27
Rot. Bonds1

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

methyl 3-amino-1-benzothiophene-2-carboxylate (PubChem CID 874720) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is methyl 3-amino-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-benzothiophene-2-carboxylate
PubChem CID874720
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Namemethyl 3-amino-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1N
InChIInChI=1S/C10H9NO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,11H2,1H3
InChIKeyVLHHEYMZLXKSQO-UHFFFAOYSA-N
XLogP2.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-1-benzothiophene-2-carboxylate (CID 874720) is methyl 3-amino-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1N.
What is the InChIKey of methyl 3-amino-1-benzothiophene-2-carboxylate?
The InChIKey is VLHHEYMZLXKSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,11H2,1H3.
What are the key properties of methyl 3-amino-1-benzothiophene-2-carboxylate?
methyl 3-amino-1-benzothiophene-2-carboxylate has a molecular weight of 207.25 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 874720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).