ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate

C23H26N4O5S2 — CID 25000179

IUPACethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1CSCC
InChIInChI=1S/C23H26N4O5S2/c1-3-32-23(29)19-10-17(11-24)21(25-20(19)14-33-4-2)27-12-18(13-27)22(28)26-34(30,31)15-16-8-6-5-7-9-16/h5-10,18H,3-4,12-15H2,1-2H3,(H,26,28)
InChIKeyWICXOKYJLIXDKK-UHFFFAOYSA-N
MW502.62 g/mol
LogP2.47
Rot. Bonds10

About ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate

ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate (PubChem CID 25000179) has the molecular formula C23H26N4O5S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate
PubChem CID25000179
Molecular FormulaC23H26N4O5S2
Molecular Weight502.62 g/mol
Exact Mass502.13
IUPAC Nameethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1CSCC
InChIInChI=1S/C23H26N4O5S2/c1-3-32-23(29)19-10-17(11-24)21(25-20(19)14-33-4-2)27-12-18(13-27)22(28)26-34(30,31)15-16-8-6-5-7-9-16/h5-10,18H,3-4,12-15H2,1-2H3,(H,26,28)
InChIKeyWICXOKYJLIXDKK-UHFFFAOYSA-N
XLogP2.47
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate
CID 25000517
6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid
CID 69169498
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate
CID 69169274
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate
CID 68846450
ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate
CID 68701928
ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15982925
ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15983296
ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24794533
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate
CID 25001817
5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
CID 87596481
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate
CID 86618307
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate
CID 68597206

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate (CID 25000179) is ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1CSCC.
What is the InChIKey of ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate?
The InChIKey is WICXOKYJLIXDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S2/c1-3-32-23(29)19-10-17(11-24)21(25-20(19)14-33-4-2)27-12-18(13-27)22(28)26-34(30,31)15-16-8-6-5-7-9-16/h5-10,18H,3-4,12-15H2,1-2H3,(H,26,28).
What are the key properties of ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate?
ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate has a molecular weight of 502.62 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate is sourced from PubChem (CID 25000179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).