3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one

C14H18N2O3S — CID 123888585

IUPAC3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one
SMILESCCS(O)(O)c1cccc(-c2cc(N)c(=O)n(C)c2)c1
InChIInChI=1S/C14H18N2O3S/c1-3-20(18,19)12-6-4-5-10(7-12)11-8-13(15)14(17)16(2)9-11/h4-9,18-19H,3,15H2,1-2H3
InChIKeyWYRLEVZDVIIDBQ-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.76
Rot. Bonds3

About 3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one

3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one (PubChem CID 123888585) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one
PubChem CID123888585
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one
SMILESCCS(O)(O)c1cccc(-c2cc(N)c(=O)n(C)c2)c1
InChIInChI=1S/C14H18N2O3S/c1-3-20(18,19)12-6-4-5-10(7-12)11-8-13(15)14(17)16(2)9-11/h4-9,18-19H,3,15H2,1-2H3
InChIKeyWYRLEVZDVIIDBQ-UHFFFAOYSA-N
XLogP2.76
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one?
The IUPAC name of 3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one (CID 123888585) is 3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one is CCS(O)(O)c1cccc(-c2cc(N)c(=O)n(C)c2)c1.
What is the InChIKey of 3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one?
The InChIKey is WYRLEVZDVIIDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-3-20(18,19)12-6-4-5-10(7-12)11-8-13(15)14(17)16(2)9-11/h4-9,18-19H,3,15H2,1-2H3.
What are the key properties of 3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one?
3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one has a molecular weight of 294.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 123888585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).