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

C18H17N3O4S — CID 26911051

IUPAC4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)N2CCCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O4S/c19-18(23)13-7-8-16(15(10-13)21(24)25)26-11-17(22)20-9-3-5-12-4-1-2-6-14(12)20/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,23)
InChIKeyQASOLNKNWCQEFT-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.77
Rot. Bonds5

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

4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 26911051) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID26911051
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)N2CCCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O4S/c19-18(23)13-7-8-16(15(10-13)21(24)25)26-11-17(22)20-9-3-5-12-4-1-2-6-14(12)20/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,23)
InChIKeyQASOLNKNWCQEFT-UHFFFAOYSA-N
XLogP2.77
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.77
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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
CID 112759440
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678688
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
CID 23119875
N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299986
4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592430
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650082
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22782103
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119592894
N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19299979
1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
CID 119354513

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 26911051) is 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide is NC(=O)c1ccc(SCC(=O)N2CCCc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is QASOLNKNWCQEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c19-18(23)13-7-8-16(15(10-13)21(24)25)26-11-17(22)20-9-3-5-12-4-1-2-6-14(12)20/h1-2,4,6-8,10H,3,5,9,11H2,(H2,19,23).
What are the key properties of 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 371.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 26911051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).