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

C17H16N2O5S — CID 7968819

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2sccc2C#N)cc1OC
InChIInChI=1S/C17H16N2O5S/c1-22-13-4-3-11(7-14(13)23-2)8-16(21)24-10-15(20)19-17-12(9-18)5-6-25-17/h3-7H,8,10H2,1-2H3,(H,19,20)
InChIKeyGBIJRQHPXFNHPP-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.36
Rot. Bonds7

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

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 7968819) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID7968819
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2sccc2C#N)cc1OC
InChIInChI=1S/C17H16N2O5S/c1-22-13-4-3-11(7-14(13)23-2)8-16(21)24-10-15(20)19-17-12(9-18)5-6-25-17/h3-7H,8,10H2,1-2H3,(H,19,20)
InChIKeyGBIJRQHPXFNHPP-UHFFFAOYSA-N
XLogP2.36
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 16911918
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 3318433
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968961
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7604330
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875978
N-(3-cyanothiophen-2-yl)-3,4-dimethoxybenzamide
CID 7164206
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766635
N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 27271462
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596720
2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxamide
CID 2091135
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788004
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8917922

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (CID 7968819) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)Nc2sccc2C#N)cc1OC.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is GBIJRQHPXFNHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-22-13-4-3-11(7-14(13)23-2)8-16(21)24-10-15(20)19-17-12(9-18)5-6-25-17/h3-7H,8,10H2,1-2H3,(H,19,20).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 360.39 g/mol, XLogP of 2.36, 7 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-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 7968819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).