ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride

C13H15ClFNO2S — CID 171248065

IUPACethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1csc2ccccc12.Cl
InChIInChI=1S/C13H14FNO2S.ClH/c1-2-17-13(16)11(14)12(15)9-7-18-10-6-4-3-5-8(9)10;/h3-7,11-12H,2,15H2,1H3;1H/t11?,12-;/m0./s1
InChIKeySQMDZGKYVTZCNY-MMFRDWCLSA-N
MW303.79 g/mol
LogP3.22
Rot. Bonds4

About ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride (PubChem CID 171248065) has the molecular formula C13H15ClFNO2S and a molecular weight of 303.79 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride
PubChem CID171248065
Molecular FormulaC13H15ClFNO2S
Molecular Weight303.79 g/mol
Exact Mass303.05
IUPAC Nameethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1csc2ccccc12.Cl
InChIInChI=1S/C13H14FNO2S.ClH/c1-2-17-13(16)11(14)12(15)9-7-18-10-6-4-3-5-8(9)10;/h3-7,11-12H,2,15H2,1H3;1H/t11?,12-;/m0./s1
InChIKeySQMDZGKYVTZCNY-MMFRDWCLSA-N
XLogP3.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 62699635
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methyl 2-amino-2-(1-benzothiophen-3-yl)acetate;hydrochloride
CID 68972931
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
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ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride
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CID 43186432
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247677
ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate
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1-(1-benzothiophen-3-yl)-2-methylpropan-1-amine
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2-[2-amino-2-(1-benzothiophen-3-yl)ethoxy]acetamide
CID 61328580
1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one
CID 83225093
ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243069

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride (CID 171248065) is ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1csc2ccccc12.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride?
The InChIKey is SQMDZGKYVTZCNY-MMFRDWCLSA-N. The full InChI is InChI=1S/C13H14FNO2S.ClH/c1-2-17-13(16)11(14)12(15)9-7-18-10-6-4-3-5-8(9)10;/h3-7,11-12H,2,15H2,1H3;1H/t11?,12-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171248065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).