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

C15H11FN2O3S — CID 148741337

IUPAC5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
SMILESCc1cc(=O)[nH]c(SCc2ccc(F)c(C(=O)O)c2)c1C#N
InChIInChI=1S/C15H11FN2O3S/c1-8-4-13(19)18-14(11(8)6-17)22-7-9-2-3-12(16)10(5-9)15(20)21/h2-5H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyOCXACLMVUQSYGS-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.68
Rot. Bonds4

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

5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid (PubChem CID 148741337) has the molecular formula C15H11FN2O3S and a molecular weight of 318.33 g/mol. Its IUPAC name is 5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
PubChem CID148741337
Molecular FormulaC15H11FN2O3S
Molecular Weight318.33 g/mol
Exact Mass318.05
IUPAC Name5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
SMILESCc1cc(=O)[nH]c(SCc2ccc(F)c(C(=O)O)c2)c1C#N
InChIInChI=1S/C15H11FN2O3S/c1-8-4-13(19)18-14(11(8)6-17)22-7-9-2-3-12(16)10(5-9)15(20)21/h2-5H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyOCXACLMVUQSYGS-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 5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid (CID 148741337) is 5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid is Cc1cc(=O)[nH]c(SCc2ccc(F)c(C(=O)O)c2)c1C#N.
What is the InChIKey of 5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid?
The InChIKey is OCXACLMVUQSYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3S/c1-8-4-13(19)18-14(11(8)6-17)22-7-9-2-3-12(16)10(5-9)15(20)21/h2-5H,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid?
5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-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 5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 148741337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).