(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium

C21H23ClN3OS+ — CID 9347442

IUPAC(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
SMILESCSc1ccc2cc(C[NH+](C)CC(=O)Nc3ccc(C)cc3)c(Cl)nc2c1
InChIInChI=1S/C21H22ClN3OS/c1-14-4-7-17(8-5-14)23-20(26)13-25(2)12-16-10-15-6-9-18(27-3)11-19(15)24-21(16)22/h4-11H,12-13H2,1-3H3,(H,23,26)/p+1
InChIKeyHVLNWRDQEPYHHP-UHFFFAOYSA-O
MW400.96 g/mol
LogP3.57
Rot. Bonds6

About (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium (PubChem CID 9347442) has the molecular formula C21H23ClN3OS+ and a molecular weight of 400.96 g/mol. Its IUPAC name is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
PubChem CID9347442
Molecular FormulaC21H23ClN3OS+
Molecular Weight400.96 g/mol
Exact Mass400.12
IUPAC Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
SMILESCSc1ccc2cc(C[NH+](C)CC(=O)Nc3ccc(C)cc3)c(Cl)nc2c1
InChIInChI=1S/C21H22ClN3OS/c1-14-4-7-17(8-5-14)23-20(26)13-25(2)12-16-10-15-6-9-18(27-3)11-19(15)24-21(16)22/h4-11H,12-13H2,1-3H3,(H,23,26)/p+1
InChIKeyHVLNWRDQEPYHHP-UHFFFAOYSA-O
XLogP3.57
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.96
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8710110
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053715
[2-(4-chloroanilino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium
CID 9348112
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8710958
(3,4-dichlorophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2714126
2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide
CID 9348445
[2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium
CID 8767990
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045154
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7431908
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2534470
[2-(4-chloroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 9040057
methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]azanium
CID 8729190

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium (CID 9347442) is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The canonical SMILES for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium is CSc1ccc2cc(C[NH+](C)CC(=O)Nc3ccc(C)cc3)c(Cl)nc2c1.
What is the InChIKey of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The InChIKey is HVLNWRDQEPYHHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22ClN3OS/c1-14-4-7-17(8-5-14)23-20(26)13-25(2)12-16-10-15-6-9-18(27-3)11-19(15)24-21(16)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-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium has a molecular weight of 400.96 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9347442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).