(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate

C22H22ClNO5S — CID 24683783

IUPAC(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCc2cc3ccc(SC)cc3nc2Cl)cc(OC)c1OC
InChIInChI=1S/C22H22ClNO5S/c1-26-18-7-13(8-19(27-2)21(18)28-3)9-20(25)29-12-15-10-14-5-6-16(30-4)11-17(14)24-22(15)23/h5-8,10-11H,9,12H2,1-4H3
InChIKeyZIOAFXKGKVBSLV-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.92
Rot. Bonds8

About (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 24683783) has the molecular formula C22H22ClNO5S and a molecular weight of 447.94 g/mol. Its IUPAC name is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID24683783
Molecular FormulaC22H22ClNO5S
Molecular Weight447.94 g/mol
Exact Mass447.09
IUPAC Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCc2cc3ccc(SC)cc3nc2Cl)cc(OC)c1OC
InChIInChI=1S/C22H22ClNO5S/c1-26-18-7-13(8-19(27-2)21(18)28-3)9-20(25)29-12-15-10-14-5-6-16(30-4)11-17(14)24-22(15)23/h5-8,10-11H,9,12H2,1-4H3
InChIKeyZIOAFXKGKVBSLV-UHFFFAOYSA-N
XLogP4.92
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate
CID 25499299
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7433835
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate
CID 7433833
cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7433162
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 8676183
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate
CID 7433982
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate
CID 7432801
(2,6-dichlorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 2434345
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7431908
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580233
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-nitrobenzoate
CID 7433893
(2-ethoxyphenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013844

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate (CID 24683783) is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCc2cc3ccc(SC)cc3nc2Cl)cc(OC)c1OC.
What is the InChIKey of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is ZIOAFXKGKVBSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5S/c1-26-18-7-13(8-19(27-2)21(18)28-3)9-20(25)29-12-15-10-14-5-6-16(30-4)11-17(14)24-22(15)23/h5-8,10-11H,9,12H2,1-4H3.
What are the key properties of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate?
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 447.94 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 24683783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).