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

C19H19FN2O2S — CID 170763469

IUPAC4-(aminosulfanylmethoxy)-1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methylpyridin-2-one
SMILESCc1cc(OCSN)cc(=O)n1Cc1ccc(C#CC2CC2)c(F)c1
InChIInChI=1S/C19H19FN2O2S/c1-13-8-17(24-12-25-21)10-19(23)22(13)11-15-5-7-16(18(20)9-15)6-4-14-2-3-14/h5,7-10,14H,2-3,11-12,21H2,1H3
InChIKeyDAOXBQQXIWZTOY-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.05
Rot. Bonds5

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

4-(aminosulfanylmethoxy)-1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methylpyridin-2-one (PubChem CID 170763469) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-(aminosulfanylmethoxy)-1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name4-(aminosulfanylmethoxy)-1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methylpyridin-2-one
PubChem CID170763469
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name4-(aminosulfanylmethoxy)-1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methylpyridin-2-one
SMILESCc1cc(OCSN)cc(=O)n1Cc1ccc(C#CC2CC2)c(F)c1
InChIInChI=1S/C19H19FN2O2S/c1-13-8-17(24-12-25-21)10-19(23)22(13)11-15-5-7-16(18(20)9-15)6-4-14-2-3-14/h5,7-10,14H,2-3,11-12,21H2,1H3
InChIKeyDAOXBQQXIWZTOY-UHFFFAOYSA-N
XLogP3.05
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
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 4-(aminosulfanylmethoxy)-1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methylpyridin-2-one?
The IUPAC name of 4-(aminosulfanylmethoxy)-1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methylpyridin-2-one (CID 170763469) is 4-(aminosulfanylmethoxy)-1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methylpyridin-2-one.
What is the SMILES notation for 4-(aminosulfanylmethoxy)-1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methylpyridin-2-one?
The canonical SMILES for 4-(aminosulfanylmethoxy)-1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methylpyridin-2-one is Cc1cc(OCSN)cc(=O)n1Cc1ccc(C#CC2CC2)c(F)c1.
What is the InChIKey of 4-(aminosulfanylmethoxy)-1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methylpyridin-2-one?
The InChIKey is DAOXBQQXIWZTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-13-8-17(24-12-25-21)10-19(23)22(13)11-15-5-7-16(18(20)9-15)6-4-14-2-3-14/h5,7-10,14H,2-3,11-12,21H2,1H3.
What are the key properties of 4-(aminosulfanylmethoxy)-1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methylpyridin-2-one?
4-(aminosulfanylmethoxy)-1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methylpyridin-2-one has a molecular weight of 358.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminosulfanylmethoxy)-1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-6-methylpyridin-2-one is sourced from PubChem (CID 170763469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).