3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid

C15H11FN2O3S — CID 148840681

IUPAC3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid
SMILESCc1cc(=O)[nH]c(SCc2cc(F)cc(C(=O)O)c2)c1C#N
InChIInChI=1S/C15H11FN2O3S/c1-8-2-13(19)18-14(12(8)6-17)22-7-9-3-10(15(20)21)5-11(16)4-9/h2-5H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyOVMGUDMFFZRVLX-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.68
Rot. Bonds4

About 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid

3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid (PubChem CID 148840681) has the molecular formula C15H11FN2O3S and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid
PubChem CID148840681
Molecular FormulaC15H11FN2O3S
Molecular Weight318.33 g/mol
Exact Mass318.05
IUPAC Name3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid
SMILESCc1cc(=O)[nH]c(SCc2cc(F)cc(C(=O)O)c2)c1C#N
InChIInChI=1S/C15H11FN2O3S/c1-8-2-13(19)18-14(12(8)6-17)22-7-9-3-10(15(20)21)5-11(16)4-9/h2-5H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyOVMGUDMFFZRVLX-UHFFFAOYSA-N
XLogP2.68
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid (CID 148840681) is 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid is Cc1cc(=O)[nH]c(SCc2cc(F)cc(C(=O)O)c2)c1C#N.
What is the InChIKey of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid?
The InChIKey is OVMGUDMFFZRVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3S/c1-8-2-13(19)18-14(12(8)6-17)22-7-9-3-10(15(20)21)5-11(16)4-9/h2-5H,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid?
3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid has a molecular weight of 318.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-5-fluorobenzoic acid is sourced from PubChem (CID 148840681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).