ethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate

C16H17NO2S — CID 163627306

IUPACethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(N)=C/c1cscc1Cc1ccccc1
InChIInChI=1S/C16H17NO2S/c1-2-19-16(18)15(17)9-14-11-20-10-13(14)8-12-6-4-3-5-7-12/h3-7,9-11H,2,8,17H2,1H3/b15-9-
InChIKeyHTCKYZLZTRFHIS-DHDCSXOGSA-N
MW287.38 g/mol
LogP3.20
Rot. Bonds5

About ethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate

ethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate (PubChem CID 163627306) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is ethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate
PubChem CID163627306
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Nameethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(N)=C/c1cscc1Cc1ccccc1
InChIInChI=1S/C16H17NO2S/c1-2-19-16(18)15(17)9-14-11-20-10-13(14)8-12-6-4-3-5-7-12/h3-7,9-11H,2,8,17H2,1H3/b15-9-
InChIKeyHTCKYZLZTRFHIS-DHDCSXOGSA-N
XLogP3.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-amino-3-(2-methylphenyl)prop-2-enoate
CID 12904653
ethane;ethyl (Z)-2-amino-3-(2-methoxyphenyl)prop-2-enoate
CID 142093206
ethyl (2Z)-2-amino-2-[(2-benzylphenyl)hydrazinylidene]acetate
CID 12857760
ethyl 2-phenylacetate
CID 7590
ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate
CID 156715582
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
ethyl (E)-2-amino-3-pyridin-2-ylprop-2-enoate
CID 134275499
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate
CID 144511366
ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 129236384

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate (CID 163627306) is ethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate is CCOC(=O)/C(N)=C/c1cscc1Cc1ccccc1.
What is the InChIKey of ethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate?
The InChIKey is HTCKYZLZTRFHIS-DHDCSXOGSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-2-19-16(18)15(17)9-14-11-20-10-13(14)8-12-6-4-3-5-7-12/h3-7,9-11H,2,8,17H2,1H3/b15-9-.
What are the key properties of ethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate?
ethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate has a molecular weight of 287.38 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-amino-3-(4-benzylthiophen-3-yl)prop-2-enoate is sourced from PubChem (CID 163627306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).