4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol

C18H20N2O3S — CID 165143775

IUPAC4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol
SMILESCOc1cc2nccc(Oc3ccc(N)cc3)c2cc1OC.CS
InChIInChI=1S/C17H16N2O3.CH4S/c1-20-16-9-13-14(10-17(16)21-2)19-8-7-15(13)22-12-5-3-11(18)4-6-12;1-2/h3-10H,18H2,1-2H3;2H,1H3
InChIKeyKVAVBELGXAFGTE-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.17
Rot. Bonds4

About 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol

4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol (PubChem CID 165143775) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol
PubChem CID165143775
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol
SMILESCOc1cc2nccc(Oc3ccc(N)cc3)c2cc1OC.CS
InChIInChI=1S/C17H16N2O3.CH4S/c1-20-16-9-13-14(10-17(16)21-2)19-8-7-15(13)22-12-5-3-11(18)4-6-12;1-2/h3-10H,18H2,1-2H3;2H,1H3
InChIKeyKVAVBELGXAFGTE-UHFFFAOYSA-N
XLogP4.17
TPSA66.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;dihydrochloride
CID 118991674
methane;4,6,7-trimethoxyquinoline
CID 157066291
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;ethane
CID 142885243
4-(4-cyclopropylphenoxy)-6,7-dimethoxyquinoline
CID 160640233
[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]phosphane
CID 155331458
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-phenylaniline
CID 23022656
2-(6,7-dimethoxyquinolin-4-yl)oxy-5-methylaniline
CID 23078587
4-(4-aminophenoxy)-7-methylquinoline-6-carbonitrile
CID 89363462
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
4-[(6-chloro-1,7-naphthyridin-4-yl)oxy]aniline
CID 156871767

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol?
The IUPAC name of 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol (CID 165143775) is 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol.
What is the SMILES notation for 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol?
The canonical SMILES for 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol is COc1cc2nccc(Oc3ccc(N)cc3)c2cc1OC.CS.
What is the InChIKey of 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol?
The InChIKey is KVAVBELGXAFGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3.CH4S/c1-20-16-9-13-14(10-17(16)21-2)19-8-7-15(13)22-12-5-3-11(18)4-6-12;1-2/h3-10H,18H2,1-2H3;2H,1H3.
What are the key properties of 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol?
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol has a molecular weight of 344.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol is sourced from PubChem (CID 165143775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).