1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone

C15H15ClN2O3S — CID 166484237

IUPAC1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone
SMILESCC(=O)c1cnc(OC2CC(S(C)=O)C2)c2cnc(Cl)cc12
InChIInChI=1S/C15H15ClN2O3S/c1-8(19)12-6-18-15(13-7-17-14(16)5-11(12)13)21-9-3-10(4-9)22(2)20/h5-7,9-10H,3-4H2,1-2H3
InChIKeyWPMWYUAHSWJGFO-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.77
Rot. Bonds4

About 1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone

1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone (PubChem CID 166484237) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone
PubChem CID166484237
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone
SMILESCC(=O)c1cnc(OC2CC(S(C)=O)C2)c2cnc(Cl)cc12
InChIInChI=1S/C15H15ClN2O3S/c1-8(19)12-6-18-15(13-7-17-14(16)5-11(12)13)21-9-3-10(4-9)22(2)20/h5-7,9-10H,3-4H2,1-2H3
InChIKeyWPMWYUAHSWJGFO-UHFFFAOYSA-N
XLogP2.77
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propan-2-amine
CID 166483706
2-(6-chloro-1-cyclobutyloxy-2,7-naphthyridin-4-yl)propan-2-amine;methylsulfinylmethane
CID 166484011
1-(6-chloro-1-cyclopropyloxy-2,7-naphthyridin-4-yl)ethane-1,1-diol
CID 166484349
2-[1-(azetidin-3-yloxy)-6-chloro-2,7-naphthyridin-4-yl]propan-2-ol
CID 165117608
tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate
CID 171728017
1-(azetidin-3-yloxy)-4-bromo-6-chloro-2,7-naphthyridine
CID 165117927
1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol
CID 175552379
(E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide
CID 176597313
fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate
CID 165117453
(1R)-1-(6-chloro-1-cyclopropyloxy-2,7-naphthyridin-4-yl)-1-cyclobutylethanamine
CID 167261432
(S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide
CID 166483423
2-[2-(6-chloro-1-cyclopropyloxy-2,7-naphthyridin-4-yl)propan-2-ylamino]ethanol
CID 165380828

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone?
The IUPAC name of 1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone (CID 166484237) is 1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone.
What is the SMILES notation for 1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone?
The canonical SMILES for 1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone is CC(=O)c1cnc(OC2CC(S(C)=O)C2)c2cnc(Cl)cc12.
What is the InChIKey of 1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone?
The InChIKey is WPMWYUAHSWJGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-8(19)12-6-18-15(13-7-17-14(16)5-11(12)13)21-9-3-10(4-9)22(2)20/h5-7,9-10H,3-4H2,1-2H3.
What are the key properties of 1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone?
1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone has a molecular weight of 338.82 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]ethanone is sourced from PubChem (CID 166484237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).