3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one

C14H22N2O2S — CID 126590450

IUPAC3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one
SMILESCC1C(=O)N(COCCS(C)(C)C)c2ncccc21
InChIInChI=1S/C14H22N2O2S/c1-11-12-6-5-7-15-13(12)16(14(11)17)10-18-8-9-19(2,3)4/h5-7,11H,8-10H2,1-4H3
InChIKeyANVJZIHMLVVYAW-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.20
Rot. Bonds5

About 3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one

3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 126590450) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID126590450
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one
SMILESCC1C(=O)N(COCCS(C)(C)C)c2ncccc21
InChIInChI=1S/C14H22N2O2S/c1-11-12-6-5-7-15-13(12)16(14(11)17)10-18-8-9-19(2,3)4/h5-7,11H,8-10H2,1-4H3
InChIKeyANVJZIHMLVVYAW-UHFFFAOYSA-N
XLogP2.20
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one with MolForge

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Related Compounds

3-(4-hydroxyphenyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazo[4,5-b]pyridin-2-one
CID 123656296
1-(propoxymethyl)-3H-pyrrolo[2,3-b]pyridin-2-one
CID 146594866
3-ethyl-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one
CID 10654865
1,2,3-trimethyl-3H-pyrazolo[3,4-b]pyridine
CID 144806472
2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid
CID 114391598
(5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one
CID 130317370
5-ethyl-7-methyl-2-pyridin-2-yl-1,7-dihydropyrrolo[2,3-f]benzimidazol-6-one
CID 70422189
ethane;2-[(2-hexylbenzimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
CID 145298097
3-(chloromethyl)-2-(3,5-dimethylpiperidin-1-yl)pyridine
CID 61256999
3-[(3R,4S)-4-methylpyrrolidin-3-yl]pyridin-2-amine
CID 171431674
methyl 2-(3-methyl-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl)acetate
CID 71021477
5-methyl-5,7-dihydrocyclopenta[b]pyridin-6-one
CID 134558287

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one (CID 126590450) is 3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one is CC1C(=O)N(COCCS(C)(C)C)c2ncccc21.
What is the InChIKey of 3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is ANVJZIHMLVVYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-11-12-6-5-7-15-13(12)16(14(11)17)10-18-8-9-19(2,3)4/h5-7,11H,8-10H2,1-4H3.
What are the key properties of 3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one?
3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 282.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-3H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 126590450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).