8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline

C44H48Cl2N2O10S2 — CID 159368167

IUPAC8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline
SMILESCCS(=O)(=O)c1cc(OCc2ccc(OC)cc2)c2ccc(OCCOC)c(Cl)c2n1.CCSc1cc(OCc2ccc(OC)cc2)c2ccc(OCCOC)c(Cl)c2n1
InChIInChI=1S/C22H24ClNO6S.C22H24ClNO4S/c1-4-31(25,26)20-13-19(30-14-15-5-7-16(28-3)8-6-15)17-9-10-18(29-12-11-27-2)21(23)22(17)24-20;1-4-29-20-13-19(28-14-15-5-7-16(26-3)8-6-15)17-9-10-18(27-12-11-25-2)21(23)22(17)24-20/h5-10,13H,4,11-12,14H2,1-3H3;5-10,13H,4,11-12,14H2,1-3H3
InChIKeyLJJWTDLQKKHSGN-UHFFFAOYSA-N
MW899.91 g/mol
LogP9.91
Rot. Bonds20

About 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline

8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline (PubChem CID 159368167) has the molecular formula C44H48Cl2N2O10S2 and a molecular weight of 899.91 g/mol. Its IUPAC name is 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline.

Molecular Properties

Compound Name8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline
PubChem CID159368167
Molecular FormulaC44H48Cl2N2O10S2
Molecular Weight899.91 g/mol
Exact Mass898.21
IUPAC Name8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline
SMILESCCS(=O)(=O)c1cc(OCc2ccc(OC)cc2)c2ccc(OCCOC)c(Cl)c2n1.CCSc1cc(OCc2ccc(OC)cc2)c2ccc(OCCOC)c(Cl)c2n1
InChIInChI=1S/C22H24ClNO6S.C22H24ClNO4S/c1-4-31(25,26)20-13-19(30-14-15-5-7-16(28-3)8-6-15)17-9-10-18(29-12-11-27-2)21(23)22(17)24-20;1-4-29-20-13-19(28-14-15-5-7-16(26-3)8-6-15)17-9-10-18(27-12-11-25-2)21(23)22(17)24-20/h5-10,13H,4,11-12,14H2,1-3H3;5-10,13H,4,11-12,14H2,1-3H3
InChIKeyLJJWTDLQKKHSGN-UHFFFAOYSA-N
XLogP9.91
TPSA133.76 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.91
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline with MolForge

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Related Compounds

4-(4-Methoxybenzyloxy)-8-chloro-7-methoxy-2-(4-methylthiazol-2-yl)quinoline
CID 57816717
2-[8-Chloro-7-(2-methoxyethoxy)-4-propan-2-yloxyquinolin-2-yl]-4-methyl-1,3-thiazole
CID 57909674
8-Chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline
CID 57909705
8-Chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline
CID 57909756
8-Chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-propan-2-yloxyquinoline
CID 57909834
2-[8-Chloro-7-(2-methoxyethoxy)-4-propan-2-yloxyquinolin-2-yl]-4-propan-2-yl-1,3-thiazole
CID 57909900
8-Chloro-2-ethanesulfonyl-4-(4-methoxy-benzyloxy)-quinoline
CID 59379041
2-[8-Chloro-4-methoxy-7-(2-methoxyethoxy)quinolin-2-yl]-4-methyl-1,3-thiazole
CID 68085578
8-Chloro-2-ethylsulfanyl-4-propan-2-yloxy-7-propoxyquinoline
CID 68172607
2-[8-Chloro-4-methoxy-7-(2-methoxyethoxy)quinolin-2-yl]-4-propan-2-yl-1,3-thiazole
CID 68174292
8-Chloro-2-ethylsulfanyl-4-methoxy-7-(2-methoxyethoxy)quinoline
CID 70285829
8-Chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline
CID 123532976

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline?
The IUPAC name of 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline (CID 159368167) is 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline.
What is the SMILES notation for 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline?
The canonical SMILES for 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline is CCS(=O)(=O)c1cc(OCc2ccc(OC)cc2)c2ccc(OCCOC)c(Cl)c2n1.CCSc1cc(OCc2ccc(OC)cc2)c2ccc(OCCOC)c(Cl)c2n1.
What is the InChIKey of 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline?
The InChIKey is LJJWTDLQKKHSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO6S.C22H24ClNO4S/c1-4-31(25,26)20-13-19(30-14-15-5-7-16(28-3)8-6-15)17-9-10-18(29-12-11-27-2)21(23)22(17)24-20;1-4-29-20-13-19(28-14-15-5-7-16(26-3)8-6-15)17-9-10-18(27-12-11-25-2)21(23)22(17)24-20/h5-10,13H,4,11-12,14H2,1-3H3;5-10,13H,4,11-12,14H2,1-3H3.
What are the key properties of 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline?
8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline has a molecular weight of 899.91 g/mol, XLogP of 9.91, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-ethylsulfanyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline;8-chloro-2-ethylsulfonyl-7-(2-methoxyethoxy)-4-[(4-methoxyphenyl)methoxy]quinoline is sourced from PubChem (CID 159368167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).