3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid

C14H16N4O5S — CID 175410871

IUPAC3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ncc2ccc(=O)n(CCC3CN(C(=O)O)C3)c2n1
InChIInChI=1S/C14H16N4O5S/c1-24(22,23)13-15-6-10-2-3-11(19)18(12(10)16-13)5-4-9-7-17(8-9)14(20)21/h2-3,6,9H,4-5,7-8H2,1H3,(H,20,21)
InChIKeyYSKACNWWSIKEFF-UHFFFAOYSA-N
MW352.37 g/mol
LogP0.19
Rot. Bonds4

About 3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid

3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid (PubChem CID 175410871) has the molecular formula C14H16N4O5S and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid
PubChem CID175410871
Molecular FormulaC14H16N4O5S
Molecular Weight352.37 g/mol
Exact Mass352.08
IUPAC Name3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ncc2ccc(=O)n(CCC3CN(C(=O)O)C3)c2n1
InChIInChI=1S/C14H16N4O5S/c1-24(22,23)13-15-6-10-2-3-11(19)18(12(10)16-13)5-4-9-7-17(8-9)14(20)21/h2-3,6,9H,4-5,7-8H2,1H3,(H,20,21)
InChIKeyYSKACNWWSIKEFF-UHFFFAOYSA-N
XLogP0.19
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid (CID 175410871) is 3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid is CS(=O)(=O)c1ncc2ccc(=O)n(CCC3CN(C(=O)O)C3)c2n1.
What is the InChIKey of 3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid?
The InChIKey is YSKACNWWSIKEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S/c1-24(22,23)13-15-6-10-2-3-11(19)18(12(10)16-13)5-4-9-7-17(8-9)14(20)21/h2-3,6,9H,4-5,7-8H2,1H3,(H,20,21).
What are the key properties of 3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid?
3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid has a molecular weight of 352.37 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 175410871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).