methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate

C16H17NO2S — CID 134919002

IUPACmethyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate
SMILESCOC(=O)[C@H](NC/C=C/c1ccccc1)c1ccsc1
InChIInChI=1S/C16H17NO2S/c1-19-16(18)15(14-9-11-20-12-14)17-10-5-8-13-6-3-2-4-7-13/h2-9,11-12,15,17H,10H2,1H3/b8-5+/t15-/m1/s1
InChIKeyXUKVVQJGXMJNBX-SBJJXXPASA-N
MW287.38 g/mol
LogP3.27
Rot. Bonds6

About methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate

methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate (PubChem CID 134919002) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate
PubChem CID134919002
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Namemethyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate
SMILESCOC(=O)[C@H](NC/C=C/c1ccccc1)c1ccsc1
InChIInChI=1S/C16H17NO2S/c1-19-16(18)15(14-9-11-20-12-14)17-10-5-8-13-6-3-2-4-7-13/h2-9,11-12,15,17H,10H2,1H3/b8-5+/t15-/m1/s1
InChIKeyXUKVVQJGXMJNBX-SBJJXXPASA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate?
The IUPAC name of methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate (CID 134919002) is methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate.
What is the SMILES notation for methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate?
The canonical SMILES for methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate is COC(=O)[C@H](NC/C=C/c1ccccc1)c1ccsc1.
What is the InChIKey of methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate?
The InChIKey is XUKVVQJGXMJNBX-SBJJXXPASA-N. The full InChI is InChI=1S/C16H17NO2S/c1-19-16(18)15(14-9-11-20-12-14)17-10-5-8-13-6-3-2-4-7-13/h2-9,11-12,15,17H,10H2,1H3/b8-5+/t15-/m1/s1.
What are the key properties of methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate?
methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate has a molecular weight of 287.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate is sourced from PubChem (CID 134919002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).