(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium

C20H23ClN3OS2+ — CID 8557099

IUPAC(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)NCc1cccs1)Cc1cc2ccc(SC)cc2nc1Cl
InChIInChI=1S/C20H22ClN3OS2/c1-3-24(13-19(25)22-11-17-5-4-8-27-17)12-15-9-14-6-7-16(26-2)10-18(14)23-20(15)21/h4-10H,3,11-13H2,1-2H3,(H,22,25)/p+1
InChIKeyDLQWDPHIINYULX-UHFFFAOYSA-O
MW421.01 g/mol
LogP3.39
Rot. Bonds8

About (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium (PubChem CID 8557099) has the molecular formula C20H23ClN3OS2+ and a molecular weight of 421.01 g/mol. Its IUPAC name is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium.

Molecular Properties

Compound Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
PubChem CID8557099
Molecular FormulaC20H23ClN3OS2+
Molecular Weight421.01 g/mol
Exact Mass420.10
IUPAC Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)NCc1cccs1)Cc1cc2ccc(SC)cc2nc1Cl
InChIInChI=1S/C20H22ClN3OS2/c1-3-24(13-19(25)22-11-17-5-4-8-27-17)12-15-9-14-6-7-16(26-2)10-18(14)23-20(15)21/h4-10H,3,11-13H2,1-2H3,(H,22,25)/p+1
InChIKeyDLQWDPHIINYULX-UHFFFAOYSA-O
XLogP3.39
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 53.39
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-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8710958
(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-(1-adamantylmethylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8905656
ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium
CID 7988270
ethyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906338
ethyl-[2-(4-ethylanilino)-2-oxoethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906112
[2-(3,4-dichloroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8717971
2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8792516
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8710110
ethyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8905716

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
The IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium (CID 8557099) is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium.
What is the SMILES notation for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
The canonical SMILES for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium is CC[NH+](CC(=O)NCc1cccs1)Cc1cc2ccc(SC)cc2nc1Cl.
What is the InChIKey of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
The InChIKey is DLQWDPHIINYULX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3OS2/c1-3-24(13-19(25)22-11-17-5-4-8-27-17)12-15-9-14-6-7-16(26-2)10-18(14)23-20(15)21/h4-10H,3,11-13H2,1-2H3,(H,22,25)/p+1.
What are the key properties of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium has a molecular weight of 421.01 g/mol, XLogP of 3.39, 8 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-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium is sourced from PubChem (CID 8557099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).