1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one

C22H28N2OS — CID 155692023

IUPAC1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one
SMILESCCCCC(=O)c1cc2c(c(NSC)c1)N(Cc1ccccc1)CCC2
InChIInChI=1S/C22H28N2OS/c1-3-4-12-21(25)19-14-18-11-8-13-24(16-17-9-6-5-7-10-17)22(18)20(15-19)23-26-2/h5-7,9-10,14-15,23H,3-4,8,11-13,16H2,1-2H3
InChIKeyACQOMJKCPSANRK-UHFFFAOYSA-N
MW368.55 g/mol
LogP5.70
Rot. Bonds8

About 1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one

1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one (PubChem CID 155692023) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one.

Molecular Properties

Compound Name1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one
PubChem CID155692023
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one
SMILESCCCCC(=O)c1cc2c(c(NSC)c1)N(Cc1ccccc1)CCC2
InChIInChI=1S/C22H28N2OS/c1-3-4-12-21(25)19-14-18-11-8-13-24(16-17-9-6-5-7-10-17)22(18)20(15-19)23-26-2/h5-7,9-10,14-15,23H,3-4,8,11-13,16H2,1-2H3
InChIKeyACQOMJKCPSANRK-UHFFFAOYSA-N
XLogP5.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzyl-6-pentanoyl-3,4-dihydro-2H-quinolin-8-yl)-2-methylpropane-1-sulfonamide
CID 155102627
1-[4-(pyridin-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]pentan-1-one
CID 165075954
7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride
CID 69239349
1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one
CID 142260958
1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one
CID 143584979
1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 165075816
ethane;1-phenylpentan-1-one
CID 143728184
1-(3,4-dihydro-2H-chromen-6-yl)pentan-1-one
CID 61027347
5-oxo-5-(1-propyl-3,4-dihydro-2H-quinolin-7-yl)pentanoic acid
CID 82263541
1-benzyl-11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine
CID 58495393
1-(5,6,7,8-tetrahydronaphthalen-2-yl)nonan-1-one
CID 65449682
N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]hexanamide
CID 37359459

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one?
The IUPAC name of 1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one (CID 155692023) is 1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one.
What is the SMILES notation for 1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one?
The canonical SMILES for 1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one is CCCCC(=O)c1cc2c(c(NSC)c1)N(Cc1ccccc1)CCC2.
What is the InChIKey of 1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one?
The InChIKey is ACQOMJKCPSANRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-3-4-12-21(25)19-14-18-11-8-13-24(16-17-9-6-5-7-10-17)22(18)20(15-19)23-26-2/h5-7,9-10,14-15,23H,3-4,8,11-13,16H2,1-2H3.
What are the key properties of 1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one?
1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one has a molecular weight of 368.55 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one is sourced from PubChem (CID 155692023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).