[4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane

C17H17N3O4S — CID 157040941

IUPAC[4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(Oc2cnnc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C17H17N3O4S/c1-22-15-8-13-14(9-16(15)23-2)20-19-10-17(13)24-11-4-6-12(7-5-11)25(3,18)21/h4-10,18H,1-3H3
InChIKeyXHLMXFIGJTWMAZ-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.47
Rot. Bonds5

About [4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane

[4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 157040941) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is [4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane
PubChem CID157040941
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name[4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(Oc2cnnc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C17H17N3O4S/c1-22-15-8-13-14(9-16(15)23-2)20-19-10-17(13)24-11-4-6-12(7-5-11)25(3,18)21/h4-10,18H,1-3H3
InChIKeyXHLMXFIGJTWMAZ-UHFFFAOYSA-N
XLogP3.47
TPSA94.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-Dimethoxy-4-(methylthio)cinnoline
CID 236664
(S)-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)(imino)(methyl)-lambda6-sulfanone
CID 157040739
(4-((6,7-Dimethoxyquinolin-4-yl)oxy)phenyl)(imino)(methyl)-lambda6-sulfanone
CID 157040861
Imino({4-[(7-methoxycinnolin-4-yl)oxy]phenyl})methyl-lambda6-sulfanone
CID 157041201
(4-(Cinnolin-4-yloxy)phenyl)(imino)(methyl)-lambda6-sulfanone
CID 157040747
(R)-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)(imino)(methyl)-lambda6-sulfanone
CID 166562159
4-(Benzylthio)-6,7-dimethoxycinnoline
CID 248707
4-(4-Cinnolinylthio)-6,7-dimethoxycinnoline
CID 270905
4-(5-Benzyloxy-2-fluoro-4-methylphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline
CID 21991063
4-(2-Fluoro-4-methyl-3-phenylmethoxyphenoxy)-6-methoxy-7-(2-methoxyethoxy)cinnoline
CID 57231356
6,7-Dimethoxy-3-methyl-4-phenoxycinnoline
CID 134914755
6,7-Dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline
CID 135008374

Frequently Asked Questions

What is the IUPAC name of [4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane (CID 157040941) is [4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ccc(Oc2cnnc3cc(OC)c(OC)cc23)cc1.
What is the InChIKey of [4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is XHLMXFIGJTWMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-22-15-8-13-14(9-16(15)23-2)20-19-10-17(13)24-11-4-6-12(7-5-11)25(3,18)21/h4-10,18H,1-3H3.
What are the key properties of [4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane?
[4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 359.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,7-dimethoxycinnolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 157040941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).