ethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate

C13H16N2O3S — CID 20885081

IUPACethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate
SMILESCCOC(=O)CN(C(C)=O)c1sc(C)c(C)c1C#N
InChIInChI=1S/C13H16N2O3S/c1-5-18-12(17)7-15(10(4)16)13-11(6-14)8(2)9(3)19-13/h5,7H2,1-4H3
InChIKeyIYLNZPHILQRCGD-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.15
Rot. Bonds4

About ethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate

ethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate (PubChem CID 20885081) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate
PubChem CID20885081
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Nameethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate
SMILESCCOC(=O)CN(C(C)=O)c1sc(C)c(C)c1C#N
InChIInChI=1S/C13H16N2O3S/c1-5-18-12(17)7-15(10(4)16)13-11(6-14)8(2)9(3)19-13/h5,7H2,1-4H3
InChIKeyIYLNZPHILQRCGD-UHFFFAOYSA-N
XLogP2.15
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate?
The IUPAC name of ethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate (CID 20885081) is ethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate?
The canonical SMILES for ethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate is CCOC(=O)CN(C(C)=O)c1sc(C)c(C)c1C#N.
What is the InChIKey of ethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate?
The InChIKey is IYLNZPHILQRCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-5-18-12(17)7-15(10(4)16)13-11(6-14)8(2)9(3)19-13/h5,7H2,1-4H3.
What are the key properties of ethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate?
ethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate has a molecular weight of 280.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyl-(3-cyano-4,5-dimethylthiophen-2-yl)amino]acetate is sourced from PubChem (CID 20885081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).