7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one

C14H13N3O3S — CID 43449853

IUPAC7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(NCc3cccs3)c([N+](=O)[O-])cc2N1
InChIInChI=1S/C14H13N3O3S/c18-14-4-3-9-6-12(15-8-10-2-1-5-21-10)13(17(19)20)7-11(9)16-14/h1-2,5-7,15H,3-4,8H2,(H,16,18)
InChIKeyZQXZJDTUWUXABT-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.15
Rot. Bonds4

About 7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one

7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 43449853) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one
PubChem CID43449853
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(NCc3cccs3)c([N+](=O)[O-])cc2N1
InChIInChI=1S/C14H13N3O3S/c18-14-4-3-9-6-12(15-8-10-2-1-5-21-10)13(17(19)20)7-11(9)16-14/h1-2,5-7,15H,3-4,8H2,(H,16,18)
InChIKeyZQXZJDTUWUXABT-UHFFFAOYSA-N
XLogP3.15
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.15
H-Bond Donors ≤ 52
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

6-(furan-2-ylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449810
6-(ethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449821
6-(2-hydroxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43382886
7-nitro-6-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43449837
6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449824
6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 107390082
6-[2-(dimethylamino)propylamino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 61043811
4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 43449751
6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 63251145
6-(3-hydroxybutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 64910637
6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 106172099
7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115618366

Frequently Asked Questions

What is the IUPAC name of 7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one (CID 43449853) is 7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(NCc3cccs3)c([N+](=O)[O-])cc2N1.
What is the InChIKey of 7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is ZQXZJDTUWUXABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c18-14-4-3-9-6-12(15-8-10-2-1-5-21-10)13(17(19)20)7-11(9)16-14/h1-2,5-7,15H,3-4,8H2,(H,16,18).
What are the key properties of 7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one?
7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 303.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-6-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 43449853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).