2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

C17H14F2N2O2S — CID 588243

IUPAC2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCC(=O)c2ccc(F)cc2F)c1C#N
InChIInChI=1S/C17H14F2N2O2S/c1-10-5-11(8-23-2)14(7-20)17(21-10)24-9-16(22)13-4-3-12(18)6-15(13)19/h3-6H,8-9H2,1-2H3
InChIKeyBTTCOJBHYMKJBR-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.66
Rot. Bonds6

About 2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 588243) has the molecular formula C17H14F2N2O2S and a molecular weight of 348.37 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
PubChem CID588243
Molecular FormulaC17H14F2N2O2S
Molecular Weight348.37 g/mol
Exact Mass348.07
IUPAC Name2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCC(=O)c2ccc(F)cc2F)c1C#N
InChIInChI=1S/C17H14F2N2O2S/c1-10-5-11(8-23-2)14(7-20)17(21-10)24-9-16(22)13-4-3-12(18)6-15(13)19/h3-6H,8-9H2,1-2H3
InChIKeyBTTCOJBHYMKJBR-UHFFFAOYSA-N
XLogP3.66
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 588243) is 2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is COCc1cc(C)nc(SCC(=O)c2ccc(F)cc2F)c1C#N.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The InChIKey is BTTCOJBHYMKJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O2S/c1-10-5-11(8-23-2)14(7-20)17(21-10)24-9-16(22)13-4-3-12(18)6-15(13)19/h3-6H,8-9H2,1-2H3.
What are the key properties of 2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 348.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 588243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).