[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate

C17H16N2O4S — CID 8917922

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)OCC(=O)Nc2sccc2C#N)c1
InChIInChI=1S/C17H16N2O4S/c1-11-3-4-12(2)14(7-11)22-10-16(21)23-9-15(20)19-17-13(8-18)5-6-24-17/h3-7H,9-10H2,1-2H3,(H,19,20)
InChIKeyNLEHCJRUXVXTQV-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.80
Rot. Bonds6

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate (PubChem CID 8917922) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
PubChem CID8917922
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)OCC(=O)Nc2sccc2C#N)c1
InChIInChI=1S/C17H16N2O4S/c1-11-3-4-12(2)14(7-11)22-10-16(21)23-9-15(20)19-17-13(8-18)5-6-24-17/h3-7H,9-10H2,1-2H3,(H,19,20)
InChIKeyNLEHCJRUXVXTQV-UHFFFAOYSA-N
XLogP2.80
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
CID 7791120
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918767
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35687500
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918872
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855148
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35590043
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 3318433
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968819
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3912539
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 6217866
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771198
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918544

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate (CID 8917922) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate is Cc1ccc(C)c(OCC(=O)OCC(=O)Nc2sccc2C#N)c1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
The InChIKey is NLEHCJRUXVXTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-11-3-4-12(2)14(7-11)22-10-16(21)23-9-15(20)19-17-13(8-18)5-6-24-17/h3-7H,9-10H2,1-2H3,(H,19,20).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate has a molecular weight of 344.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate is sourced from PubChem (CID 8917922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).