1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide

C18H17N3O4S — CID 78884446

IUPAC1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCCc3c(C(N)=O)cccc32)c1
InChIInChI=1S/C18H17N3O4S/c1-26-11-7-8-16(21(24)25)14(10-11)18(23)20-9-3-5-12-13(17(19)22)4-2-6-15(12)20/h2,4,6-8,10H,3,5,9H2,1H3,(H2,19,22)
InChIKeyLFLCBLQDVWXDHL-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.01
Rot. Bonds4

About 1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide

1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide (PubChem CID 78884446) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide.

Molecular Properties

Compound Name1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
PubChem CID78884446
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCCc3c(C(N)=O)cccc32)c1
InChIInChI=1S/C18H17N3O4S/c1-26-11-7-8-16(21(24)25)14(10-11)18(23)20-9-3-5-12-13(17(19)22)4-2-6-15(12)20/h2,4,6-8,10H,3,5,9H2,1H3,(H2,19,22)
InChIKeyLFLCBLQDVWXDHL-UHFFFAOYSA-N
XLogP3.01
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.01
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

5-methylsulfanyl-2-nitrobenzamide
CID 43091237
1-(2,4-dimethylbenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
CID 86982066
1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide
CID 78897377
1-(2-fluoro-4-methoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
CID 78884609
[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119411515
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 79031447
1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27035720
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690
1-(3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
CID 86998468
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
(2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 122144201
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 120750272

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide?
The IUPAC name of 1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide (CID 78884446) is 1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide.
What is the SMILES notation for 1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide?
The canonical SMILES for 1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide is CSc1ccc([N+](=O)[O-])c(C(=O)N2CCCc3c(C(N)=O)cccc32)c1.
What is the InChIKey of 1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide?
The InChIKey is LFLCBLQDVWXDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-26-11-7-8-16(21(24)25)14(10-11)18(23)20-9-3-5-12-13(17(19)22)4-2-6-15(12)20/h2,4,6-8,10H,3,5,9H2,1H3,(H2,19,22).
What are the key properties of 1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide?
1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide is sourced from PubChem (CID 78884446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).