1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one

C17H19NO2S — CID 82518801

IUPAC1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one
SMILESCCOc1ccccc1-c1ccc(CS)c(=O)n1C1CC1
InChIInChI=1S/C17H19NO2S/c1-2-20-16-6-4-3-5-14(16)15-10-7-12(11-21)17(19)18(15)13-8-9-13/h3-7,10,13,21H,2,8-9,11H2,1H3
InChIKeyIKUNIRBDDXTSAR-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.68
Rot. Bonds5

About 1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one

1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one (PubChem CID 82518801) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one
PubChem CID82518801
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one
SMILESCCOc1ccccc1-c1ccc(CS)c(=O)n1C1CC1
InChIInChI=1S/C17H19NO2S/c1-2-20-16-6-4-3-5-14(16)15-10-7-12(11-21)17(19)18(15)13-8-9-13/h3-7,10,13,21H,2,8-9,11H2,1H3
InChIKeyIKUNIRBDDXTSAR-UHFFFAOYSA-N
XLogP3.68
TPSA31.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(2-ethoxyphenyl)-3-(sulfanylmethyl)-1H-pyridin-2-one
CID 82518878
3-amino-6-(2-ethoxyphenyl)-1-(2-methoxyethyl)pyridin-2-one
CID 82466998
6-(2-ethoxyphenyl)-1-methyl-2-oxopyridine-3-carboxylic acid
CID 82518873
2-(2-ethoxyphenyl)-1-ethyl-5-methylpyrrole
CID 82081579
1-butyl-6-(2-ethoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 82518797
1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one
CID 71863224
3-(chloromethyl)-1-methyl-6-(2-propoxyphenyl)pyridin-2-one
CID 82518755
1-ethoxy-2-[4-(4-phenylphenyl)phenyl]benzene
CID 151505413
N-[[2-(2-ethoxyphenyl)phenyl]methyl]cyclopropanamine
CID 62801536
1-ethyl-3-(hydroxymethyl)-6-[2-(2-methylpropoxy)phenyl]pyridin-2-one
CID 82518634
9-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62713932
4-(2-ethoxyphenyl)phenol
CID 83129672

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one?
The IUPAC name of 1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one (CID 82518801) is 1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one.
What is the SMILES notation for 1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one?
The canonical SMILES for 1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one is CCOc1ccccc1-c1ccc(CS)c(=O)n1C1CC1.
What is the InChIKey of 1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one?
The InChIKey is IKUNIRBDDXTSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-2-20-16-6-4-3-5-14(16)15-10-7-12(11-21)17(19)18(15)13-8-9-13/h3-7,10,13,21H,2,8-9,11H2,1H3.
What are the key properties of 1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one?
1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one has a molecular weight of 301.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-(2-ethoxyphenyl)-3-(sulfanylmethyl)pyridin-2-one is sourced from PubChem (CID 82518801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).