ethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C19H19N3O3S — CID 53297538

IUPACethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)c2ccc(C)cc2C)nc1N
InChIInChI=1S/C19H19N3O3S/c1-4-25-19(24)15-8-13(9-20)18(22-17(15)21)26-10-16(23)14-6-5-11(2)7-12(14)3/h5-8H,4,10H2,1-3H3,(H2,21,22)
InChIKeyVZTOLGUQSBVNJC-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.30
Rot. Bonds6

About ethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate

ethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 53297538) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is ethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID53297538
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Nameethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)c2ccc(C)cc2C)nc1N
InChIInChI=1S/C19H19N3O3S/c1-4-25-19(24)15-8-13(9-20)18(22-17(15)21)26-10-16(23)14-6-5-11(2)7-12(14)3/h5-8H,4,10H2,1-3H3,(H2,21,22)
InChIKeyVZTOLGUQSBVNJC-UHFFFAOYSA-N
XLogP3.30
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 53297538) is ethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCC(=O)c2ccc(C)cc2C)nc1N.
What is the InChIKey of ethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is VZTOLGUQSBVNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-4-25-19(24)15-8-13(9-20)18(22-17(15)21)26-10-16(23)14-6-5-11(2)7-12(14)3/h5-8H,4,10H2,1-3H3,(H2,21,22).
What are the key properties of ethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
ethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 53297538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).