methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate

C12H13NO3S — CID 115072405

IUPACmethyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate
SMILESCOC(=O)C(N)c1cc2cccc(OC)c2s1
InChIInChI=1S/C12H13NO3S/c1-15-8-5-3-4-7-6-9(17-11(7)8)10(13)12(14)16-2/h3-6,10H,13H2,1-2H3
InChIKeyNJLDXQSSRAGVFZ-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.08
Rot. Bonds3

About methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate

methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate (PubChem CID 115072405) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate
PubChem CID115072405
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Namemethyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate
SMILESCOC(=O)C(N)c1cc2cccc(OC)c2s1
InChIInChI=1S/C12H13NO3S/c1-15-8-5-3-4-7-6-9(17-11(7)8)10(13)12(14)16-2/h3-6,10H,13H2,1-2H3
InChIKeyNJLDXQSSRAGVFZ-UHFFFAOYSA-N
XLogP2.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
CID 115072389
2-hydroxy-2-(7-methoxy-1-benzothiophen-2-yl)acetic acid
CID 115072407
methyl 2-amino-2-(6-fluoro-1-benzothiophen-2-yl)acetate
CID 115072235
methyl 2-amino-3-(7-methoxy-1H-indol-2-yl)propanoate
CID 170884501
methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate
CID 115071897
methyl (2R)-2-amino-2-(2-fluoro-3-methoxyphenyl)acetate
CID 171225303
7-methoxy-1-benzothiophene-2-carboximidamide
CID 83677734
2-(7-methoxy-1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117197093
methyl (2S)-2-amino-2-(2-fluoro-6-methoxyphenyl)acetate;hydrochloride
CID 171210665
methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
CID 115071886
methyl (2R)-2-amino-2-(5-bromothiophen-2-yl)acetate
CID 130055189
methyl (2S)-2-amino-2-(5-chlorothiophen-2-yl)acetate
CID 12968026

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate?
The IUPAC name of methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate (CID 115072405) is methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate.
What is the SMILES notation for methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate?
The canonical SMILES for methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate is COC(=O)C(N)c1cc2cccc(OC)c2s1.
What is the InChIKey of methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate?
The InChIKey is NJLDXQSSRAGVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-15-8-5-3-4-7-6-9(17-11(7)8)10(13)12(14)16-2/h3-6,10H,13H2,1-2H3.
What are the key properties of methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate?
methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate has a molecular weight of 251.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate is sourced from PubChem (CID 115072405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).