4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine

C15H14N2S — CID 142854304

IUPAC4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine
SMILESC1=CCC=CC(SC2=CCNc3ncccc32)=C1
InChIInChI=1S/C15H14N2S/c1-2-4-7-12(6-3-1)18-14-9-11-17-15-13(14)8-5-10-16-15/h1,3-10H,2,11H2,(H,16,17)
InChIKeyUHVURBOZQIGZNC-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.98
Rot. Bonds2

About 4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine

4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine (PubChem CID 142854304) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine.

Molecular Properties

Compound Name4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine
PubChem CID142854304
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine
SMILESC1=CCC=CC(SC2=CCNc3ncccc32)=C1
InChIInChI=1S/C15H14N2S/c1-2-4-7-12(6-3-1)18-14-9-11-17-15-13(14)8-5-10-16-15/h1,3-10H,2,11H2,(H,16,17)
InChIKeyUHVURBOZQIGZNC-UHFFFAOYSA-N
XLogP3.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol
CID 143686161
3-(disulfanyl)cyclohepta-1,3,5-triene
CID 123978767
4-cyclohepta-1,3,6-trien-1-ylsulfanylbenzenethiol;propane
CID 143686160
4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline
CID 143388757
1-oxido-3,4-dihydropyrido[2,3-b]pyrazin-1-ium
CID 118591416
4,5-dihydro-3H-imidazo[4,5-c][1,8]naphthyridine
CID 67966762
ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene
CID 144739295
N-methyl-4-(methylideneamino)-1,2-dihydro-1,8-naphthyridin-3-amine
CID 129287139
1-pyridin-2-yl-5H-cyclohepta[b]pyrrole
CID 142181898
3-(ethoxymethyldisulfanyl)cyclohepta-1,3,5-triene
CID 145307616
9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane
CID 144721270
2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline
CID 142453612

Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine?
The IUPAC name of 4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine (CID 142854304) is 4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine.
What is the SMILES notation for 4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine?
The canonical SMILES for 4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine is C1=CCC=CC(SC2=CCNc3ncccc32)=C1.
What is the InChIKey of 4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine?
The InChIKey is UHVURBOZQIGZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-2-4-7-12(6-3-1)18-14-9-11-17-15-13(14)8-5-10-16-15/h1,3-10H,2,11H2,(H,16,17).
What are the key properties of 4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine?
4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine has a molecular weight of 254.36 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,3,6-trien-1-ylsulfanyl-1,2-dihydro-1,8-naphthyridine is sourced from PubChem (CID 142854304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).