ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate

C23H24N4O7S — CID 15982925

IUPACethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3C(=O)OC)C2)nc1C
InChIInChI=1S/C23H24N4O7S/c1-4-34-23(30)19-9-16(10-24)20(25-14(19)2)27-11-17(12-27)21(28)26-35(31,32)13-15-7-5-6-8-18(15)22(29)33-3/h5-9,17H,4,11-13H2,1-3H3,(H,26,28)
InChIKeyIMJUSMMVQCRREF-UHFFFAOYSA-N
MW500.53 g/mol
LogP1.31
Rot. Bonds8

About ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate

ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate (PubChem CID 15982925) has the molecular formula C23H24N4O7S and a molecular weight of 500.53 g/mol. Its IUPAC name is ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
PubChem CID15982925
Molecular FormulaC23H24N4O7S
Molecular Weight500.53 g/mol
Exact Mass500.14
IUPAC Nameethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3C(=O)OC)C2)nc1C
InChIInChI=1S/C23H24N4O7S/c1-4-34-23(30)19-9-16(10-24)20(25-14(19)2)27-11-17(12-27)21(28)26-35(31,32)13-15-7-5-6-8-18(15)22(29)33-3/h5-9,17H,4,11-13H2,1-3H3,(H,26,28)
InChIKeyIMJUSMMVQCRREF-UHFFFAOYSA-N
XLogP1.31
TPSA155.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15983296
ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 24794988
ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate
CID 68701928
propan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
CID 69226200
ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate
CID 25000179
CID 87817671
CID 87817671
ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 11539926
ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate
CID 25164223
ethyl 6-[3-[(2-chloro-4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 24794830
ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24794533
ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
CID 24794829
ethyl 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 68913702

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate (CID 15982925) is ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3C(=O)OC)C2)nc1C.
What is the InChIKey of ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is IMJUSMMVQCRREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O7S/c1-4-34-23(30)19-9-16(10-24)20(25-14(19)2)27-11-17(12-27)21(28)26-35(31,32)13-15-7-5-6-8-18(15)22(29)33-3/h5-9,17H,4,11-13H2,1-3H3,(H,26,28).
What are the key properties of ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 500.53 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 15982925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).