[2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate

C16H17NO2S — CID 159853366

IUPAC[2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate
SMILESCC(=O)OC(/C=N/c1cc(C)cc(C)c1)c1cccs1
InChIInChI=1S/C16H17NO2S/c1-11-7-12(2)9-14(8-11)17-10-15(19-13(3)18)16-5-4-6-20-16/h4-10,15H,1-3H3/b17-10+
InChIKeyNQFKMVGRLRLNIQ-LICLKQGHSA-N
MW287.38 g/mol
LogP4.37
Rot. Bonds4

About [2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate

[2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate (PubChem CID 159853366) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is [2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate.

Molecular Properties

Compound Name[2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate
PubChem CID159853366
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name[2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate
SMILESCC(=O)OC(/C=N/c1cc(C)cc(C)c1)c1cccs1
InChIInChI=1S/C16H17NO2S/c1-11-7-12(2)9-14(8-11)17-10-15(19-13(3)18)16-5-4-6-20-16/h4-10,15H,1-3H3/b17-10+
InChIKeyNQFKMVGRLRLNIQ-LICLKQGHSA-N
XLogP4.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylphenyl)imino-1-thiophen-2-ylethyl] acetate
CID 159907266
[(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate
CID 10710099
[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylprop-2-enyl] acetate
CID 164672537
1-thiophen-2-ylprop-2-enyl hydrogen carbonate
CID 101142664
1-hydroxy-1-thiophen-2-ylpropan-2-one
CID 15048018
3-methyl-1-thiophen-2-ylbut-2-en-1-ol
CID 79190233
1-amino-1-thiophen-2-ylpropan-2-one
CID 55294508
2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid
CID 79050291
3-acetyloxy-2-thiophen-2-ylpropanoic acid
CID 91051599
(2,4,6-trimethylphenyl)methyl 3-hydroxy-2-thiophen-2-ylpropanoate
CID 68961757
4-thiophen-2-ylheptane-2,6-dione
CID 135077736
2-(3,5-dimethylphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41442393

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate?
The IUPAC name of [2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate (CID 159853366) is [2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate.
What is the SMILES notation for [2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate?
The canonical SMILES for [2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate is CC(=O)OC(/C=N/c1cc(C)cc(C)c1)c1cccs1.
What is the InChIKey of [2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate?
The InChIKey is NQFKMVGRLRLNIQ-LICLKQGHSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11-7-12(2)9-14(8-11)17-10-15(19-13(3)18)16-5-4-6-20-16/h4-10,15H,1-3H3/b17-10+.
What are the key properties of [2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate?
[2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate has a molecular weight of 287.38 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylphenyl)imino-1-thiophen-2-ylethyl] acetate is sourced from PubChem (CID 159853366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).