methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

C15H13FN2O3S — CID 740656

About methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 740656) has the molecular formula C15H13FN2O3S and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
• PubChem CID: 740656
• Molecular Formula: C15H13FN2O3S
• Molecular Weight: 320.35 g/mol
• Exact Mass: 320.06
• IUPAC Name: methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
• SMILES: COC(=O)CSC1=C(C#N)[C@@H](c2ccc(F)cc2)CC(=O)N1
• InChI: InChI=1S/C15H13FN2O3S/c1-21-14(20)8-22-15-12(7-17)11(6-13(19)18-15)9-2-4-10(16)5-3-9/h2-5,11H,6,8H2,1H3,(H,18,19)/t11-/m1/s1
• InChIKey: PIBTXVLNPZHGRE-LLVKDONJSA-N
• XLogP: 2.07
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.35
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 740656) is methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

What is the SMILES notation for methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?

The canonical SMILES for methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is COC(=O)CSC1=C(C#N)[C@@H](c2ccc(F)cc2)CC(=O)N1.

What is the InChIKey of methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?

The InChIKey is PIBTXVLNPZHGRE-LLVKDONJSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c1-21-14(20)8-22-15-12(7-17)11(6-13(19)18-15)9-2-4-10(16)5-3-9/h2-5,11H,6,8H2,1H3,(H,18,19)/t11-/m1/s1.

What are the key properties of methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?

methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 320.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 740656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).