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

C17H21ClN3OS+ — CID 9053715

IUPAC(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
SMILESCSc1ccc2cc(C[NH+](C)CC(=O)NC3CC3)c(Cl)nc2c1
InChIInChI=1S/C17H20ClN3OS/c1-21(10-16(22)19-13-4-5-13)9-12-7-11-3-6-14(23-2)8-15(11)20-17(12)18/h3,6-8,13H,4-5,9-10H2,1-2H3,(H,19,22)/p+1
InChIKeyFPOAPYLTGGQJQI-UHFFFAOYSA-O
MW350.90 g/mol
LogP1.90
Rot. Bonds6

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

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium (PubChem CID 9053715) has the molecular formula C17H21ClN3OS+ and a molecular weight of 350.90 g/mol. Its IUPAC name is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
PubChem CID9053715
Molecular FormulaC17H21ClN3OS+
Molecular Weight350.90 g/mol
Exact Mass350.11
IUPAC Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
SMILESCSc1ccc2cc(C[NH+](C)CC(=O)NC3CC3)c(Cl)nc2c1
InChIInChI=1S/C17H20ClN3OS/c1-21(10-16(22)19-13-4-5-13)9-12-7-11-3-6-14(23-2)8-15(11)20-17(12)18/h3,6-8,13H,4-5,9-10H2,1-2H3,(H,19,22)/p+1
InChIKeyFPOAPYLTGGQJQI-UHFFFAOYSA-O
XLogP1.90
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.90
LogP ≤ 51.90
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-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 9347442
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8710110
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8710958
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8557099
[2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium
CID 8767990
trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7433160
[2-(4-chloroanilino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium
CID 9348112
methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate
CID 25499299
[2-(cyclopropylamino)-2-oxoethyl]-[(2-methoxyphenyl)methyl]-methylazanium
CID 8909591
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580233
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium
CID 9052711
1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione
CID 8626752

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium (CID 9053715) is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium is CSc1ccc2cc(C[NH+](C)CC(=O)NC3CC3)c(Cl)nc2c1.
What is the InChIKey of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The InChIKey is FPOAPYLTGGQJQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20ClN3OS/c1-21(10-16(22)19-13-4-5-13)9-12-7-11-3-6-14(23-2)8-15(11)20-17(12)18/h3,6-8,13H,4-5,9-10H2,1-2H3,(H,19,22)/p+1.
What are the key properties of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium has a molecular weight of 350.90 g/mol, XLogP of 1.90, 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-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9053715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).