[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

C18H18N2O6S — CID 3318433

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)Nc2sccc2C#N)cc(OC)c1OC
InChIInChI=1S/C18H18N2O6S/c1-23-13-6-11(7-14(24-2)17(13)25-3)8-16(22)26-10-15(21)20-18-12(9-19)4-5-27-18/h4-7H,8,10H2,1-3H3,(H,20,21)
InChIKeyCVTKLWLYFVGBJB-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.37
Rot. Bonds8

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 3318433) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID3318433
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)Nc2sccc2C#N)cc(OC)c1OC
InChIInChI=1S/C18H18N2O6S/c1-23-13-6-11(7-14(24-2)17(13)25-3)8-16(22)26-10-15(21)20-18-12(9-19)4-5-27-18/h4-7H,8,10H2,1-3H3,(H,20,21)
InChIKeyCVTKLWLYFVGBJB-UHFFFAOYSA-N
XLogP2.37
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968819
N-(3-cyanothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 16911918
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125784
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875978
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596720
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8917922
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788004
(E)-N-(3-cyanothiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8914994
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013665
N-(3-cyanothiophen-2-yl)-2,6-dimethoxybenzamide
CID 7192360
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate
CID 8552867
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2433645

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 3318433) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCC(=O)Nc2sccc2C#N)cc(OC)c1OC.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is CVTKLWLYFVGBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-23-13-6-11(7-14(24-2)17(13)25-3)8-16(22)26-10-15(21)20-18-12(9-19)4-5-27-18/h4-7H,8,10H2,1-3H3,(H,20,21).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 390.42 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 3318433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).