ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate

C15H16ClNO2S — CID 175005334

IUPACethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate
SMILESCCOC(=O)CC(N)c1cccc(-c2ccc(Cl)s2)c1
InChIInChI=1S/C15H16ClNO2S/c1-2-19-15(18)9-12(17)10-4-3-5-11(8-10)13-6-7-14(16)20-13/h3-8,12H,2,9,17H2,1H3
InChIKeyHFWFDOTZQYUNJX-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.02
Rot. Bonds5

About ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate

ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate (PubChem CID 175005334) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate
PubChem CID175005334
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Nameethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate
SMILESCCOC(=O)CC(N)c1cccc(-c2ccc(Cl)s2)c1
InChIInChI=1S/C15H16ClNO2S/c1-2-19-15(18)9-12(17)10-4-3-5-11(8-10)13-6-7-14(16)20-13/h3-8,12H,2,9,17H2,1H3
InChIKeyHFWFDOTZQYUNJX-UHFFFAOYSA-N
XLogP4.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate
CID 140935860
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate
CID 140935831
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl (3S)-3-amino-3-[3-(2,3-difluorophenyl)phenyl]propanoate
CID 140935410
ethyl 3-amino-3-[3-(2-methoxyphenyl)phenyl]propanoate
CID 175002076
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 175004873
ethyl (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoate
CID 140935430
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate?
The IUPAC name of ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate (CID 175005334) is ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate is CCOC(=O)CC(N)c1cccc(-c2ccc(Cl)s2)c1.
What is the InChIKey of ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate?
The InChIKey is HFWFDOTZQYUNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-2-19-15(18)9-12(17)10-4-3-5-11(8-10)13-6-7-14(16)20-13/h3-8,12H,2,9,17H2,1H3.
What are the key properties of ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate?
ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate has a molecular weight of 309.82 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate is sourced from PubChem (CID 175005334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).