1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one

C21H23FN2O2S — CID 170763374

IUPAC1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one
SMILESCc1cc(OCSN(C)C)cc(=O)n1Cc1ccc(C#CC2CC2)c(F)c1
InChIInChI=1S/C21H23FN2O2S/c1-15-10-19(26-14-27-23(2)3)12-21(25)24(15)13-17-7-9-18(20(22)11-17)8-6-16-4-5-16/h7,9-12,16H,4-5,13-14H2,1-3H3
InChIKeyFSHUBLKQPJVZNY-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.65
Rot. Bonds6

About 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one

1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one (PubChem CID 170763374) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one
PubChem CID170763374
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC Name1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one
SMILESCc1cc(OCSN(C)C)cc(=O)n1Cc1ccc(C#CC2CC2)c(F)c1
InChIInChI=1S/C21H23FN2O2S/c1-15-10-19(26-14-27-23(2)3)12-21(25)24(15)13-17-7-9-18(20(22)11-17)8-6-16-4-5-16/h7,9-12,16H,4-5,13-14H2,1-3H3
InChIKeyFSHUBLKQPJVZNY-UHFFFAOYSA-N
XLogP3.65
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one?
The IUPAC name of 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one (CID 170763374) is 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one.
What is the SMILES notation for 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one?
The canonical SMILES for 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one is Cc1cc(OCSN(C)C)cc(=O)n1Cc1ccc(C#CC2CC2)c(F)c1.
What is the InChIKey of 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one?
The InChIKey is FSHUBLKQPJVZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-15-10-19(26-14-27-23(2)3)12-21(25)24(15)13-17-7-9-18(20(22)11-17)8-6-16-4-5-16/h7,9-12,16H,4-5,13-14H2,1-3H3.
What are the key properties of 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one?
1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one has a molecular weight of 386.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-(dimethylaminosulfanylmethoxy)-6-methylpyridin-2-one is sourced from PubChem (CID 170763374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).