3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid

C11H9N3O3S — CID 135197648

IUPAC3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid
SMILESCc1c(C#N)c(SCCC(=O)O)[nH]c(=O)c1C#N
InChIInChI=1S/C11H9N3O3S/c1-6-7(4-12)10(17)14-11(8(6)5-13)18-3-2-9(15)16/h2-3H2,1H3,(H,14,17)(H,15,16)
InChIKeyXTZZOKKAPHKHKO-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.99
Rot. Bonds4

About 3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid

3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid (PubChem CID 135197648) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid
PubChem CID135197648
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid
SMILESCc1c(C#N)c(SCCC(=O)O)[nH]c(=O)c1C#N
InChIInChI=1S/C11H9N3O3S/c1-6-7(4-12)10(17)14-11(8(6)5-13)18-3-2-9(15)16/h2-3H2,1H3,(H,14,17)(H,15,16)
InChIKeyXTZZOKKAPHKHKO-UHFFFAOYSA-N
XLogP0.99
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid with MolForge

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Related Compounds

2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid
CID 147223090
2-hydroxy-4-methyl-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 11679891
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059694
2-(5-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)acetic acid
CID 83877909
2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 82507869
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(3-phenylsulfanylpropyl)propanamide
CID 46563213
5-ethyl-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 595327
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N,N-diethylpropanamide
CID 46546542
ethyl 2-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)acetate
CID 139033701
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid
CID 695730
2-[(4-cyano-1-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-yl)sulfanyl]acetamide
CID 143156835

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid (CID 135197648) is 3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid is Cc1c(C#N)c(SCCC(=O)O)[nH]c(=O)c1C#N.
What is the InChIKey of 3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid?
The InChIKey is XTZZOKKAPHKHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c1-6-7(4-12)10(17)14-11(8(6)5-13)18-3-2-9(15)16/h2-3H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid?
3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid has a molecular weight of 263.28 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 135197648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).