ethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate

C17H17N3O4S — CID 139215560

IUPACethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)nc(S(C)(=O)=O)c(C#N)c1N
InChIInChI=1S/C17H17N3O4S/c1-4-24-17(21)13-14(19)12(9-18)16(25(3,22)23)20-15(13)11-7-5-10(2)6-8-11/h5-8H,4H2,1-3H3,(H2,19,20)
InChIKeyCLIIDMKZASTICW-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.09
Rot. Bonds4

About ethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate

ethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate (PubChem CID 139215560) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is ethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate
PubChem CID139215560
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Nameethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)nc(S(C)(=O)=O)c(C#N)c1N
InChIInChI=1S/C17H17N3O4S/c1-4-24-17(21)13-14(19)12(9-18)16(25(3,22)23)20-15(13)11-7-5-10(2)6-8-11/h5-8H,4H2,1-3H3,(H2,19,20)
InChIKeyCLIIDMKZASTICW-UHFFFAOYSA-N
XLogP2.09
TPSA123.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate (CID 139215560) is ethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)nc(S(C)(=O)=O)c(C#N)c1N.
What is the InChIKey of ethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate?
The InChIKey is CLIIDMKZASTICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-4-24-17(21)13-14(19)12(9-18)16(25(3,22)23)20-15(13)11-7-5-10(2)6-8-11/h5-8H,4H2,1-3H3,(H2,19,20).
What are the key properties of ethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate?
ethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate has a molecular weight of 359.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate is sourced from PubChem (CID 139215560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).