9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one

C23H27N3O2S — CID 135636574

IUPAC9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
SMILESCCCCCCCCOc1ccc(C2CC(=O)Nc3ccc4nsnc4c32)cc1
InChIInChI=1S/C23H27N3O2S/c1-2-3-4-5-6-7-14-28-17-10-8-16(9-11-17)18-15-21(27)24-19-12-13-20-23(22(18)19)26-29-25-20/h8-13,18H,2-7,14-15H2,1H3,(H,24,27)
InChIKeyXIGNXBIZODINNE-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.90
Rot. Bonds9

About 9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one

9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one (PubChem CID 135636574) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one.

Molecular Properties

Compound Name9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
PubChem CID135636574
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
SMILESCCCCCCCCOc1ccc(C2CC(=O)Nc3ccc4nsnc4c32)cc1
InChIInChI=1S/C23H27N3O2S/c1-2-3-4-5-6-7-14-28-17-10-8-16(9-11-17)18-15-21(27)24-19-12-13-20-23(22(18)19)26-29-25-20/h8-13,18H,2-7,14-15H2,1H3,(H,24,27)
InChIKeyXIGNXBIZODINNE-UHFFFAOYSA-N
XLogP5.90
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one with MolForge

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Related Compounds

3-(4-hexoxyphenyl)piperidine-2,6-dione
CID 172584857
3-[4-[4-[4-(2,5-dioxopyrrolidin-3-yl)phenoxy]butoxy]phenyl]pyrrolidine-2,5-dione
CID 3071135
(9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
CID 136699388
(4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136915644
(5R)-5-(4-butoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910040
9-(2-oxo-1H-pyridin-3-yl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
CID 135636472
(4S)-4-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871388
(7R)-7-(4-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086142
(5R)-5-(4-butoxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910046
5-(4-butoxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969230
(9S)-9-(4-propoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 7263181
7-octoxy-4H-1,4-benzothiazin-3-one
CID 45257676

Frequently Asked Questions

What is the IUPAC name of 9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one?
The IUPAC name of 9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one (CID 135636574) is 9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one.
What is the SMILES notation for 9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one?
The canonical SMILES for 9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one is CCCCCCCCOc1ccc(C2CC(=O)Nc3ccc4nsnc4c32)cc1.
What is the InChIKey of 9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one?
The InChIKey is XIGNXBIZODINNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-2-3-4-5-6-7-14-28-17-10-8-16(9-11-17)18-15-21(27)24-19-12-13-20-23(22(18)19)26-29-25-20/h8-13,18H,2-7,14-15H2,1H3,(H,24,27).
What are the key properties of 9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one?
9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one has a molecular weight of 409.56 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-octoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one is sourced from PubChem (CID 135636574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).