methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride

C12H14ClNO2S — CID 68769670

IUPACmethyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1csc2ccccc12.Cl
InChIInChI=1S/C12H13NO2S.ClH/c1-15-12(14)10(13)6-8-7-16-11-5-3-2-4-9(8)11;/h2-5,7,10H,6,13H2,1H3;1H
InChIKeyTYGSGLAVLYKRMT-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.37
Rot. Bonds3

About methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride

methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride (PubChem CID 68769670) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
PubChem CID68769670
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Namemethyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1csc2ccccc12.Cl
InChIInChI=1S/C12H13NO2S.ClH/c1-15-12(14)10(13)6-8-7-16-11-5-3-2-4-9(8)11;/h2-5,7,10H,6,13H2,1H3;1H
InChIKeyTYGSGLAVLYKRMT-UHFFFAOYSA-N
XLogP2.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
2-amino-3-(1-benzothiophen-3-yl)-N',N'-dimethylpropanehydrazide
CID 116849978
2-amino-N-(1-benzothiophen-3-ylmethyl)-3-methoxypropanamide
CID 120986246
(2S)-2-amino-3-(1-benzothiophen-3-yl)-N-(2,3-dihydro-1H-inden-2-yl)propanamide;hydrochloride
CID 69484677
methyl 2-amino-2-(1-benzothiophen-3-yl)acetate;hydrochloride
CID 68972931
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide
CID 140518639
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-methoxyacetamide
CID 121023374
methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate
CID 66115596
methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate
CID 99834934
1-(1-benzothiophen-3-yl)-3-methoxypropan-2-ol
CID 63739171
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride?
The IUPAC name of methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride (CID 68769670) is methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride is COC(=O)C(N)Cc1csc2ccccc12.Cl.
What is the InChIKey of methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride?
The InChIKey is TYGSGLAVLYKRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S.ClH/c1-15-12(14)10(13)6-8-7-16-11-5-3-2-4-9(8)11;/h2-5,7,10H,6,13H2,1H3;1H.
What are the key properties of methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride?
methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride has a molecular weight of 271.77 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 68769670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).