ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride

C15H18ClNO2S — CID 174360592

IUPACethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(N)Cc1ccc(-c2cccs2)cc1.Cl
InChIInChI=1S/C15H17NO2S.ClH/c1-2-18-15(17)13(16)10-11-5-7-12(8-6-11)14-4-3-9-19-14;/h3-9,13H,2,10,16H2,1H3;1H
InChIKeyIPEPZSKCICOAKC-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.27
Rot. Bonds5

About ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride

ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride (PubChem CID 174360592) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride
PubChem CID174360592
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Nameethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(N)Cc1ccc(-c2cccs2)cc1.Cl
InChIInChI=1S/C15H17NO2S.ClH/c1-2-18-15(17)13(16)10-11-5-7-12(8-6-11)14-4-3-9-19-14;/h3-9,13H,2,10,16H2,1H3;1H
InChIKeyIPEPZSKCICOAKC-UHFFFAOYSA-N
XLogP3.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate
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ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl 2-amino-3-[4-[3-(methylamino)phenyl]phenyl]propanoate
CID 91249652
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl 2-amino-3-(4-phenylsulfanylphenyl)propanoate;hydrochloride
CID 70109175
ethyl thiophene-2-carboxylate;2-phenylthiophene
CID 173392308
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride (CID 174360592) is ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride is CCOC(=O)C(N)Cc1ccc(-c2cccs2)cc1.Cl.
What is the InChIKey of ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride?
The InChIKey is IPEPZSKCICOAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S.ClH/c1-2-18-15(17)13(16)10-11-5-7-12(8-6-11)14-4-3-9-19-14;/h3-9,13H,2,10,16H2,1H3;1H.
What are the key properties of ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride?
ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride has a molecular weight of 311.83 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 174360592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).