1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine

C20H17Cl2N3OS2 — CID 145481005

IUPAC1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine
SMILESC=CS/C(=N\C)Sc1cc(C)nc2c(OCc3c(Cl)cncc3Cl)cccc12
InChIInChI=1S/C20H17Cl2N3OS2/c1-4-27-20(23-3)28-18-8-12(2)25-19-13(18)6-5-7-17(19)26-11-14-15(21)9-24-10-16(14)22/h4-10H,1,11H2,2-3H3/b23-20+
InChIKeyMKAVHGRKYFRLLC-BSYVCWPDSA-N
MW450.42 g/mol
LogP6.78
Rot. Bonds5

About 1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine

1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine (PubChem CID 145481005) has the molecular formula C20H17Cl2N3OS2 and a molecular weight of 450.42 g/mol. Its IUPAC name is 1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine.

Molecular Properties

Compound Name1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine
PubChem CID145481005
Molecular FormulaC20H17Cl2N3OS2
Molecular Weight450.42 g/mol
Exact Mass449.02
IUPAC Name1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine
SMILESC=CS/C(=N\C)Sc1cc(C)nc2c(OCc3c(Cl)cncc3Cl)cccc12
InChIInChI=1S/C20H17Cl2N3OS2/c1-4-27-20(23-3)28-18-8-12(2)25-19-13(18)6-5-7-17(19)26-11-14-15(21)9-24-10-16(14)22/h4-10H,1,11H2,2-3H3/b23-20+
InChIKeyMKAVHGRKYFRLLC-BSYVCWPDSA-N
XLogP6.78
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine with MolForge

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Related Compounds

8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline
CID 59484459
(1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine
CID 88952789
2-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylacetamide;ethane
CID 145480952
8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-N-(1-phenylethenyl)-N-[(Z)-prop-1-enyl]quinolin-4-amine
CID 89229064
2-[[4-[[4-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-5-chloro-3-pyridinyl]sulfanyl]-N-methylacetamide
CID 173489786
8-[[3-chloro-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-pyridinyl]methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine
CID 89229082
1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone
CID 89018047
8-[(3-chloro-5-thiophen-2-ylsulfanyl-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine
CID 88952729
8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline
CID 67077254
2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-2-(1,3-thiazol-2-yl)ethanol
CID 71053251
2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone
CID 89018108
N-[[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-ethyl-N-methylbutanamide
CID 89018125

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine?
The IUPAC name of 1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine (CID 145481005) is 1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine.
What is the SMILES notation for 1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine?
The canonical SMILES for 1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine is C=CS/C(=N\C)Sc1cc(C)nc2c(OCc3c(Cl)cncc3Cl)cccc12.
What is the InChIKey of 1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine?
The InChIKey is MKAVHGRKYFRLLC-BSYVCWPDSA-N. The full InChI is InChI=1S/C20H17Cl2N3OS2/c1-4-27-20(23-3)28-18-8-12(2)25-19-13(18)6-5-7-17(19)26-11-14-15(21)9-24-10-16(14)22/h4-10H,1,11H2,2-3H3/b23-20+.
What are the key properties of 1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine?
1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine has a molecular weight of 450.42 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]sulfanyl-1-ethenylsulfanyl-N-methylmethanimine is sourced from PubChem (CID 145481005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).