N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

C24H21N3O4S — CID 19299979

IUPACN-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(Nc1cccc(SCC(=O)N2CCCc3ccccc32)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H21N3O4S/c28-23(26-13-5-8-17-6-1-2-12-22(17)26)16-32-21-11-4-9-19(15-21)25-24(29)18-7-3-10-20(14-18)27(30)31/h1-4,6-7,9-12,14-15H,5,8,13,16H2,(H,25,29)
InChIKeyJSAKHITZKGBOGE-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.92
Rot. Bonds6

About N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 19299979) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID19299979
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC NameN-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(Nc1cccc(SCC(=O)N2CCCc3ccccc32)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H21N3O4S/c28-23(26-13-5-8-17-6-1-2-12-22(17)26)16-32-21-11-4-9-19(15-21)25-24(29)18-7-3-10-20(14-18)27(30)31/h1-4,6-7,9-12,14-15H,5,8,13,16H2,(H,25,29)
InChIKeyJSAKHITZKGBOGE-UHFFFAOYSA-N
XLogP4.92
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22782112
N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299986
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22782103
N-[3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 19300050
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686745
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide
CID 19299652
N-[3-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]phenyl]benzamide
CID 54839210
N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298489

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (CID 19299979) is N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is O=C(Nc1cccc(SCC(=O)N2CCCc3ccccc32)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is JSAKHITZKGBOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c28-23(26-13-5-8-17-6-1-2-12-22(17)26)16-32-21-11-4-9-19(15-21)25-24(29)18-7-3-10-20(14-18)27(30)31/h1-4,6-7,9-12,14-15H,5,8,13,16H2,(H,25,29).
What are the key properties of N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 447.52 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 19299979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).