[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate

C18H18N2O5S — CID 7791120

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
SMILESCCCOc1ccccc1OCC(=O)OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C18H18N2O5S/c1-2-8-23-14-5-3-4-6-15(14)24-12-17(22)25-11-16(21)20-18-13(10-19)7-9-26-18/h3-7,9H,2,8,11-12H2,1H3,(H,20,21)
InChIKeyJRTVYRFXYJIPBH-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.97
Rot. Bonds9

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate (PubChem CID 7791120) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
PubChem CID7791120
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
SMILESCCCOc1ccccc1OCC(=O)OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C18H18N2O5S/c1-2-8-23-14-5-3-4-6-15(14)24-12-17(22)25-11-16(21)20-18-13(10-19)7-9-26-18/h3-7,9H,2,8,11-12H2,1H3,(H,20,21)
InChIKeyJRTVYRFXYJIPBH-UHFFFAOYSA-N
XLogP2.97
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8917922
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
CID 7791225
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
CID 7791207
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 2608578
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9317763
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3912539
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate
CID 8552867
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968819
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 3318433
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855148
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318132

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate (CID 7791120) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate is CCCOc1ccccc1OCC(=O)OCC(=O)Nc1sccc1C#N.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate?
The InChIKey is JRTVYRFXYJIPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-2-8-23-14-5-3-4-6-15(14)24-12-17(22)25-11-16(21)20-18-13(10-19)7-9-26-18/h3-7,9H,2,8,11-12H2,1H3,(H,20,21).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate has a molecular weight of 374.42 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate is sourced from PubChem (CID 7791120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).