ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate

C15H19N3O3S — CID 8602768

IUPACethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate
SMILESCCNC(=O)[C@@H](C)Sc1nc(C)c(C(=O)OCC)cc1C#N
InChIInChI=1S/C15H19N3O3S/c1-5-17-13(19)10(4)22-14-11(8-16)7-12(9(3)18-14)15(20)21-6-2/h7,10H,5-6H2,1-4H3,(H,17,19)/t10-/m1/s1
InChIKeyWZIYDVYGOOPGJA-SNVBAGLBSA-N
MW321.40 g/mol
LogP2.06
Rot. Bonds6

About ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate

ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate (PubChem CID 8602768) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate
PubChem CID8602768
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Nameethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate
SMILESCCNC(=O)[C@@H](C)Sc1nc(C)c(C(=O)OCC)cc1C#N
InChIInChI=1S/C15H19N3O3S/c1-5-17-13(19)10(4)22-14-11(8-16)7-12(9(3)18-14)15(20)21-6-2/h7,10H,5-6H2,1-4H3,(H,17,19)/t10-/m1/s1
InChIKeyWZIYDVYGOOPGJA-SNVBAGLBSA-N
XLogP2.06
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate
CID 43015227
ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
CID 2385885
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-prop-2-enylpropanamide
CID 18091488
ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 17410405
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 18091492
(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 30929664
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(4-tert-butylphenyl)propanamide
CID 18171734
(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide
CID 8637943
ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate
CID 3396473
2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 60675395
ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate
CID 123633376
ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 24597686

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate (CID 8602768) is ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate is CCNC(=O)[C@@H](C)Sc1nc(C)c(C(=O)OCC)cc1C#N.
What is the InChIKey of ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate?
The InChIKey is WZIYDVYGOOPGJA-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-5-17-13(19)10(4)22-14-11(8-16)7-12(9(3)18-14)15(20)21-6-2/h7,10H,5-6H2,1-4H3,(H,17,19)/t10-/m1/s1.
What are the key properties of ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate?
ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 8602768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).