1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline

C13H12N2O4S2 — CID 23119920

IUPAC1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline
SMILESO=[N+]([O-])c1ccsc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C13H12N2O4S2/c16-15(17)12-7-9-20-13(12)21(18,19)14-8-3-5-10-4-1-2-6-11(10)14/h1-2,4,6-7,9H,3,5,8H2
InChIKeyDOQPEJHPQGQUKU-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.80
Rot. Bonds3

About 1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline

1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 23119920) has the molecular formula C13H12N2O4S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline
PubChem CID23119920
Molecular FormulaC13H12N2O4S2
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC Name1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline
SMILESO=[N+]([O-])c1ccsc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C13H12N2O4S2/c16-15(17)12-7-9-20-13(12)21(18,19)14-8-3-5-10-4-1-2-6-11(10)14/h1-2,4,6-7,9H,3,5,8H2
InChIKeyDOQPEJHPQGQUKU-UHFFFAOYSA-N
XLogP2.80
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
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-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 2916601
1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
CID 58794332
1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 669103
1-(3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide
CID 23119858
2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 43955900
1-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinoline
CID 110865622
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydroindole
CID 4806110
1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinoline
CID 15836554
1-[4-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]phenyl]sulfonyl-2,3-dihydroindole
CID 91670097
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol
CID 81233664

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline (CID 23119920) is 1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline is O=[N+]([O-])c1ccsc1S(=O)(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline?
The InChIKey is DOQPEJHPQGQUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S2/c16-15(17)12-7-9-20-13(12)21(18,19)14-8-3-5-10-4-1-2-6-11(10)14/h1-2,4,6-7,9H,3,5,8H2.
What are the key properties of 1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline?
1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 324.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 23119920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).