1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid

C14H15N3O4S — CID 68597873

IUPAC1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)O)C2)nc1SC
InChIInChI=1S/C14H15N3O4S/c1-3-21-14(20)10-4-8(5-15)11(16-12(10)22-2)17-6-9(7-17)13(18)19/h4,9H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyTWLSYQZCZIJDJK-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.37
Rot. Bonds5

About 1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid

1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid (PubChem CID 68597873) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid
PubChem CID68597873
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)O)C2)nc1SC
InChIInChI=1S/C14H15N3O4S/c1-3-21-14(20)10-4-8(5-15)11(16-12(10)22-2)17-6-9(7-17)13(18)19/h4,9H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyTWLSYQZCZIJDJK-UHFFFAOYSA-N
XLogP1.37
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 68913702
1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68918085
1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68597750
1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid
CID 86621587
CID 87817671
CID 87817671
ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate
CID 25164223
2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid
CID 68913144
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-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate
CID 25000179
ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15983296
ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 24751015
ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24794533

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid (CID 68597873) is 1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)O)C2)nc1SC.
What is the InChIKey of 1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid?
The InChIKey is TWLSYQZCZIJDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-3-21-14(20)10-4-8(5-15)11(16-12(10)22-2)17-6-9(7-17)13(18)19/h4,9H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid?
1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 68597873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).