methyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride

C12H14ClNO2S — CID 66813077

IUPACmethyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride
SMILESCOC(=O)C(C)(N)c1cc2ccccc2s1.Cl
InChIInChI=1S/C12H13NO2S.ClH/c1-12(13,11(14)15-2)10-7-8-5-3-4-6-9(8)16-10;/h3-7H,13H2,1-2H3;1H
InChIKeyNPKUXNXDAKTOMN-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.67
Rot. Bonds2

About methyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride

methyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride (PubChem CID 66813077) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is methyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride
PubChem CID66813077
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Namemethyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride
SMILESCOC(=O)C(C)(N)c1cc2ccccc2s1.Cl
InChIInChI=1S/C12H13NO2S.ClH/c1-12(13,11(14)15-2)10-7-8-5-3-4-6-9(8)16-10;/h3-7H,13H2,1-2H3;1H
InChIKeyNPKUXNXDAKTOMN-UHFFFAOYSA-N
XLogP2.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropanoic acid
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1-(1-benzothiophen-2-yl)-1-bromoethanol
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CID 99979783
2-(2,3-dimethylbutan-2-yl)-1-benzothiophene
CID 23150201
2-(1-benzothiophen-2-yl)but-3-yn-2-ol
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1-(1-benzothiophen-2-yl)-1-cyclopentylethanol
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1-(1-benzothiophen-2-yl)-1-cyclobutylethanol
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dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate
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ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate
CID 59072893

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride?
The IUPAC name of methyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride (CID 66813077) is methyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride is COC(=O)C(C)(N)c1cc2ccccc2s1.Cl.
What is the InChIKey of methyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride?
The InChIKey is NPKUXNXDAKTOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S.ClH/c1-12(13,11(14)15-2)10-7-8-5-3-4-6-9(8)16-10;/h3-7H,13H2,1-2H3;1H.
What are the key properties of methyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride?
methyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride has a molecular weight of 271.77 g/mol, XLogP of 2.67, 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-(1-benzothiophen-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 66813077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).