(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

C17H23ClN3OS+ — CID 8710958

IUPAC(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)Cc1cc2ccc(SC)cc2nc1Cl
InChIInChI=1S/C17H22ClN3OS/c1-4-19-16(22)11-21(5-2)10-13-8-12-6-7-14(23-3)9-15(12)20-17(13)18/h6-9H,4-5,10-11H2,1-3H3,(H,19,22)/p+1
InChIKeyVHYPFLZCVPHKLH-UHFFFAOYSA-O
MW352.91 g/mol
LogP2.15
Rot. Bonds7

About (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (PubChem CID 8710958) has the molecular formula C17H23ClN3OS+ and a molecular weight of 352.91 g/mol. Its IUPAC name is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
PubChem CID8710958
Molecular FormulaC17H23ClN3OS+
Molecular Weight352.91 g/mol
Exact Mass352.12
IUPAC Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)Cc1cc2ccc(SC)cc2nc1Cl
InChIInChI=1S/C17H22ClN3OS/c1-4-19-16(22)11-21(5-2)10-13-8-12-6-7-14(23-3)9-15(12)20-17(13)18/h6-9H,4-5,10-11H2,1-3H3,(H,19,22)/p+1
InChIKeyVHYPFLZCVPHKLH-UHFFFAOYSA-O
XLogP2.15
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 52.15
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-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8557099
(2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8683082
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053715
(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
methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate
CID 25499299
cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7433162
trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7433160
2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-7-methylsulfanylquinoline
CID 7434035
2-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methylamino]-N-(3-fluorophenyl)acetamide
CID 9348445
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 24683783
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 8676183

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (CID 8710958) is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.
What is the SMILES notation for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The canonical SMILES for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is CCNC(=O)C[NH+](CC)Cc1cc2ccc(SC)cc2nc1Cl.
What is the InChIKey of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The InChIKey is VHYPFLZCVPHKLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22ClN3OS/c1-4-19-16(22)11-21(5-2)10-13-8-12-6-7-14(23-3)9-15(12)20-17(13)18/h6-9H,4-5,10-11H2,1-3H3,(H,19,22)/p+1.
What are the key properties of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium has a molecular weight of 352.91 g/mol, XLogP of 2.15, 7 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-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 8710958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).