(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium

C21H23ClN3O2S+ — CID 8710110

IUPAC(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cccc(NC(=O)C[NH+](C)Cc2cc3ccc(SC)cc3nc2Cl)c1
InChIInChI=1S/C21H22ClN3O2S/c1-25(13-20(26)23-16-5-4-6-17(10-16)27-2)12-15-9-14-7-8-18(28-3)11-19(14)24-21(15)22/h4-11H,12-13H2,1-3H3,(H,23,26)/p+1
InChIKeyBSXPPTBKBUCHKS-UHFFFAOYSA-O
MW416.95 g/mol
LogP3.27
Rot. Bonds7

About (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 8710110) has the molecular formula C21H23ClN3O2S+ and a molecular weight of 416.95 g/mol. Its IUPAC name is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID8710110
Molecular FormulaC21H23ClN3O2S+
Molecular Weight416.95 g/mol
Exact Mass416.12
IUPAC Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cccc(NC(=O)C[NH+](C)Cc2cc3ccc(SC)cc3nc2Cl)c1
InChIInChI=1S/C21H22ClN3O2S/c1-25(13-20(26)23-16-5-4-6-17(10-16)27-2)12-15-9-14-7-8-18(28-3)11-19(14)24-21(15)22/h4-11H,12-13H2,1-3H3,(H,23,26)/p+1
InChIKeyBSXPPTBKBUCHKS-UHFFFAOYSA-O
XLogP3.27
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 9347442
(2,4-dichlorophenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9196917
(5-chloro-2-methoxyphenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8556790
(2-chloro-6-fluorophenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9197236
2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide
CID 9348445
[2-(4-chloroanilino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium
CID 9348112
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8538817
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9166865
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2534470
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965326
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8710958
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium
CID 8556603

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium (CID 8710110) is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium is COc1cccc(NC(=O)C[NH+](C)Cc2cc3ccc(SC)cc3nc2Cl)c1.
What is the InChIKey of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is BSXPPTBKBUCHKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22ClN3O2S/c1-25(13-20(26)23-16-5-4-6-17(10-16)27-2)12-15-9-14-7-8-18(28-3)11-19(14)24-21(15)22/h4-11H,12-13H2,1-3H3,(H,23,26)/p+1.
What are the key properties of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium?
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 416.95 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8710110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).