methyl 7-amino-1-benzothiophene-2-carboxylate

C10H9NO2S — CID 45089769

IUPACmethyl 7-amino-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cccc(N)c2s1
InChIInChI=1S/C10H9NO2S/c1-13-10(12)8-5-6-3-2-4-7(11)9(6)14-8/h2-5H,11H2,1H3
InChIKeyOWASVDSNOKBQKG-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.27
Rot. Bonds1

About methyl 7-amino-1-benzothiophene-2-carboxylate

methyl 7-amino-1-benzothiophene-2-carboxylate (PubChem CID 45089769) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is methyl 7-amino-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-1-benzothiophene-2-carboxylate
PubChem CID45089769
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Namemethyl 7-amino-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cccc(N)c2s1
InChIInChI=1S/C10H9NO2S/c1-13-10(12)8-5-6-3-2-4-7(11)9(6)14-8/h2-5H,11H2,1H3
InChIKeyOWASVDSNOKBQKG-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-aminobenzo[b]thiophene-2-carboxylate
CID 874720
Methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
CID 619692
Methyl 3-amino-5-phenylthiophene-2-carboxylate
CID 700562
Ethyl 3-methyl-5-nitro-1-benzothiophene-2-carboxylate
CID 268626
Ethyl 2-amino-1-benzothiophene-3-carboxylate
CID 699464
Ethyl 3-aminobenzo[b]thiophene-2-carboxylate
CID 731510
Methyl 5-amino-1-benzothiophene-2-carboxylate
CID 2824064
Ethyl 3-[(4-ethylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 16034548
Methyl 2-[3-amino-2-(methoxycarbonyl)benzo[b]thiophen-6-ylthio]acetate
CID 729460
Ethyl 3-amino-5-phenylthiophene-2-carboxylate
CID 838333
Methyl 5-{[(4-methylphenyl)sulfonyl]amino}-1-benzothiophene-2-carboxylate
CID 1479976
Methyl 5-nitro-1-benzothiophene-2-carboxylate
CID 1489057

Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 7-amino-1-benzothiophene-2-carboxylate (CID 45089769) is methyl 7-amino-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 7-amino-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 7-amino-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cccc(N)c2s1.
What is the InChIKey of methyl 7-amino-1-benzothiophene-2-carboxylate?
The InChIKey is OWASVDSNOKBQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-13-10(12)8-5-6-3-2-4-7(11)9(6)14-8/h2-5H,11H2,1H3.
What are the key properties of methyl 7-amino-1-benzothiophene-2-carboxylate?
methyl 7-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 7-amino-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 45089769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).