ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate

C17H15N3O3S — CID 168522046

IUPACethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Sc2cccc(NC(=O)CC#N)c2)c1
InChIInChI=1S/C17H15N3O3S/c1-2-23-17(22)12-7-9-19-16(10-12)24-14-5-3-4-13(11-14)20-15(21)6-8-18/h3-5,7,9-11H,2,6H2,1H3,(H,20,21)
InChIKeyDOKYNDGDPUAKST-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.26
Rot. Bonds6

About ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate

ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate (PubChem CID 168522046) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate
PubChem CID168522046
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Nameethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Sc2cccc(NC(=O)CC#N)c2)c1
InChIInChI=1S/C17H15N3O3S/c1-2-23-17(22)12-7-9-19-16(10-12)24-14-5-3-4-13(11-14)20-15(21)6-8-18/h3-5,7,9-11H,2,6H2,1H3,(H,20,21)
InChIKeyDOKYNDGDPUAKST-UHFFFAOYSA-N
XLogP3.26
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate
CID 169339605
ethyl 2-[3-[(2-cyanoacetyl)amino]phenoxy]pyridine-4-carboxylate
CID 168522708
ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate
CID 169336860
2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
CID 59491552
ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 39945920
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate
CID 122149816
2-cyano-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 168524340
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
2-cyano-N-(3-pyrimidin-2-ylphenyl)acetamide
CID 168521501
ethyl 3-acetamidobenzoate
CID 700589
ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169368107

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate?
The IUPAC name of ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate (CID 168522046) is ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate is CCOC(=O)c1ccnc(Sc2cccc(NC(=O)CC#N)c2)c1.
What is the InChIKey of ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate?
The InChIKey is DOKYNDGDPUAKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-2-23-17(22)12-7-9-19-16(10-12)24-14-5-3-4-13(11-14)20-15(21)6-8-18/h3-5,7,9-11H,2,6H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate?
ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 168522046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).