methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate

C11H10ClNO2S — CID 115071897

IUPACmethyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate
SMILESCOC(=O)C(N)c1cc2c(Cl)cccc2s1
InChIInChI=1S/C11H10ClNO2S/c1-15-11(14)10(13)9-5-6-7(12)3-2-4-8(6)16-9/h2-5,10H,13H2,1H3
InChIKeyMKBZHPQEFHJSSZ-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.73
Rot. Bonds2

About methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate

methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate (PubChem CID 115071897) has the molecular formula C11H10ClNO2S and a molecular weight of 255.73 g/mol. Its IUPAC name is methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate
PubChem CID115071897
Molecular FormulaC11H10ClNO2S
Molecular Weight255.73 g/mol
Exact Mass255.01
IUPAC Namemethyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate
SMILESCOC(=O)C(N)c1cc2c(Cl)cccc2s1
InChIInChI=1S/C11H10ClNO2S/c1-15-11(14)10(13)9-5-6-7(12)3-2-4-8(6)16-9/h2-5,10H,13H2,1H3
InChIKeyMKBZHPQEFHJSSZ-UHFFFAOYSA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
CID 115071886
methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate
CID 115071904
methyl (2S)-2-amino-2-(5-chlorothiophen-2-yl)acetate
CID 12968026
methyl 2-amino-2-(7-methoxy-1-benzothiophen-2-yl)acetate
CID 115072405
methyl 2-amino-2-(6-fluoro-1-benzothiophen-2-yl)acetate
CID 115072235
methyl (2S)-2-amino-2-(2-chloro-6-methylphenyl)acetate
CID 130673957
methyl 2-amino-2-(2-chloro-6-methylphenyl)acetate
CID 130059706
methyl (2S)-2-amino-2-(2-chloro-6-methylphenyl)acetate;hydrochloride
CID 171210746
methyl 2-amino-2-(2-bromo-6-chlorophenyl)acetate
CID 131421509
methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
CID 115072389
methyl (2R)-2-amino-2-(5-bromothiophen-2-yl)acetate
CID 130055189
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)acetate;hydrochloride
CID 155903191

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate?
The IUPAC name of methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate (CID 115071897) is methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate.
What is the SMILES notation for methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate?
The canonical SMILES for methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate is COC(=O)C(N)c1cc2c(Cl)cccc2s1.
What is the InChIKey of methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate?
The InChIKey is MKBZHPQEFHJSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S/c1-15-11(14)10(13)9-5-6-7(12)3-2-4-8(6)16-9/h2-5,10H,13H2,1H3.
What are the key properties of methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate?
methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate has a molecular weight of 255.73 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(4-chloro-1-benzothiophen-2-yl)acetate is sourced from PubChem (CID 115071897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).