diimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane

C17H18N4O2S — CID 177346121

IUPACdiimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane
SMILES[H]N=S(C)(=N[H])c1cccc(COc2ccnc3c(OC)nccc23)c1
InChIInChI=1S/C17H18N4O2S/c1-22-17-16-14(6-8-21-17)15(7-9-20-16)23-11-12-4-3-5-13(10-12)24(2,18)19/h3-10,18-19H,11H2,1-2H3
InChIKeyZIQJLPMROPHALY-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.88
Rot. Bonds5

About diimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane

diimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane (PubChem CID 177346121) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is diimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane.

Molecular Properties

Compound Namediimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane
PubChem CID177346121
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namediimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane
SMILES[H]N=S(C)(=N[H])c1cccc(COc2ccnc3c(OC)nccc23)c1
InChIInChI=1S/C17H18N4O2S/c1-22-17-16-14(6-8-21-17)15(7-9-20-16)23-11-12-4-3-5-13(10-12)24(2,18)19/h3-10,18-19H,11H2,1-2H3
InChIKeyZIQJLPMROPHALY-UHFFFAOYSA-N
XLogP3.88
TPSA91.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane?
The IUPAC name of diimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane (CID 177346121) is diimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane.
What is the SMILES notation for diimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane?
The canonical SMILES for diimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane is [H]N=S(C)(=N[H])c1cccc(COc2ccnc3c(OC)nccc23)c1.
What is the InChIKey of diimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane?
The InChIKey is ZIQJLPMROPHALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-22-17-16-14(6-8-21-17)15(7-9-20-16)23-11-12-4-3-5-13(10-12)24(2,18)19/h3-10,18-19H,11H2,1-2H3.
What are the key properties of diimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane?
diimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane has a molecular weight of 342.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diimino-[3-[(8-methoxy-1,7-naphthyridin-4-yl)oxymethyl]phenyl]-methyl-λ6-sulfane is sourced from PubChem (CID 177346121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).