[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

C21H26N3O2S+ — CID 9105783

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H25N3O2S/c1-23(14-20(25)22-17-10-4-6-12-19(17)27-2)15-21(26)24-13-7-9-16-8-3-5-11-18(16)24/h3-6,8,10-12H,7,9,13-15H2,1-2H3,(H,22,25)/p+1
InChIKeyDOUVEUAIODTIIG-UHFFFAOYSA-O
MW384.53 g/mol
LogP1.84
Rot. Bonds6

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 9105783) has the molecular formula C21H26N3O2S+ and a molecular weight of 384.53 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
PubChem CID9105783
Molecular FormulaC21H26N3O2S+
Molecular Weight384.53 g/mol
Exact Mass384.17
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H25N3O2S/c1-23(14-20(25)22-17-10-4-6-12-19(17)27-2)15-21(26)24-13-7-9-16-8-3-5-11-18(16)24/h3-6,8,10-12H,7,9,13-15H2,1-2H3,(H,22,25)/p+1
InChIKeyDOUVEUAIODTIIG-UHFFFAOYSA-O
XLogP1.84
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339169
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8554618
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339134
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 9166290
[2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-methylazanium
CID 8818636
2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773132
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105955
4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate
CID 3663082
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108953370
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9166307
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethanone
CID 68969181
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
CID 43120466

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (CID 9105783) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is CSc1ccccc1NC(=O)C[NH+](C)CC(=O)N1CCCc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The InChIKey is DOUVEUAIODTIIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O2S/c1-23(14-20(25)22-17-10-4-6-12-19(17)27-2)15-21(26)24-13-7-9-16-8-3-5-11-18(16)24/h3-6,8,10-12H,7,9,13-15H2,1-2H3,(H,22,25)/p+1.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 384.53 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9105783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).