ethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate

C13H13N3O2S — CID 171118080

IUPACethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate
SMILESCCOC(=O)CNc1ccc2c(N)c(C#N)sc2c1
InChIInChI=1S/C13H13N3O2S/c1-2-18-12(17)7-16-8-3-4-9-10(5-8)19-11(6-14)13(9)15/h3-5,16H,2,7,15H2,1H3
InChIKeyGZVTYRKGYCAEAD-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.33
Rot. Bonds4

About ethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate

ethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate (PubChem CID 171118080) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is ethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate
PubChem CID171118080
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Nameethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate
SMILESCCOC(=O)CNc1ccc2c(N)c(C#N)sc2c1
InChIInChI=1S/C13H13N3O2S/c1-2-18-12(17)7-16-8-3-4-9-10(5-8)19-11(6-14)13(9)15/h3-5,16H,2,7,15H2,1H3
InChIKeyGZVTYRKGYCAEAD-UHFFFAOYSA-N
XLogP2.33
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate?
The IUPAC name of ethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate (CID 171118080) is ethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate is CCOC(=O)CNc1ccc2c(N)c(C#N)sc2c1.
What is the InChIKey of ethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate?
The InChIKey is GZVTYRKGYCAEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-18-12(17)7-16-8-3-4-9-10(5-8)19-11(6-14)13(9)15/h3-5,16H,2,7,15H2,1H3.
What are the key properties of ethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate?
ethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate has a molecular weight of 275.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-2-cyano-1-benzothiophen-6-yl)amino]acetate is sourced from PubChem (CID 171118080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).