[2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate

C16H17NO2S — CID 67882279

IUPAC[2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate
SMILESCc1cc(C=Cc2cccs2)cc(C)c1OC(=O)CN
InChIInChI=1S/C16H17NO2S/c1-11-8-13(5-6-14-4-3-7-20-14)9-12(2)16(11)19-15(18)10-17/h3-9H,10,17H2,1-2H3
InChIKeyJXBQTQTWIBAMMN-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.40
Rot. Bonds4

About [2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate

[2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate (PubChem CID 67882279) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is [2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate.

Molecular Properties

Compound Name[2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate
PubChem CID67882279
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name[2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate
SMILESCc1cc(C=Cc2cccs2)cc(C)c1OC(=O)CN
InChIInChI=1S/C16H17NO2S/c1-11-8-13(5-6-14-4-3-7-20-14)9-12(2)16(11)19-15(18)10-17/h3-9H,10,17H2,1-2H3
InChIKeyJXBQTQTWIBAMMN-UHFFFAOYSA-N
XLogP3.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate?
The IUPAC name of [2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate (CID 67882279) is [2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate.
What is the SMILES notation for [2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate?
The canonical SMILES for [2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate is Cc1cc(C=Cc2cccs2)cc(C)c1OC(=O)CN.
What is the InChIKey of [2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate?
The InChIKey is JXBQTQTWIBAMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11-8-13(5-6-14-4-3-7-20-14)9-12(2)16(11)19-15(18)10-17/h3-9H,10,17H2,1-2H3.
What are the key properties of [2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate?
[2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate has a molecular weight of 287.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenyl] 2-aminoacetate is sourced from PubChem (CID 67882279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).