2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H15BrN4O3S — CID 4013868

IUPAC2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)C1c1ccc(Br)s1
InChIInChI=1S/C20H15BrN4O3S/c21-17-9-8-16(29-17)18-13(10-22)20(23)24(14-2-1-3-15(26)19(14)18)11-4-6-12(7-5-11)25(27)28/h4-9,18H,1-3,23H2
InChIKeyIYFQTAQPVOBIHS-UHFFFAOYSA-N
MW471.34 g/mol
LogP4.72
Rot. Bonds3

About 2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4013868) has the molecular formula C20H15BrN4O3S and a molecular weight of 471.34 g/mol. Its IUPAC name is 2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4013868
Molecular FormulaC20H15BrN4O3S
Molecular Weight471.34 g/mol
Exact Mass470.00
IUPAC Name2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)C1c1ccc(Br)s1
InChIInChI=1S/C20H15BrN4O3S/c21-17-9-8-16(29-17)18-13(10-22)20(23)24(14-2-1-3-15(26)19(14)18)11-4-6-12(7-5-11)25(27)28/h4-9,18H,1-3,23H2
InChIKeyIYFQTAQPVOBIHS-UHFFFAOYSA-N
XLogP4.72
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Amino-4-(4-bromo-2-thienyl)-1-(3-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 3646524
2-Amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 3325228
2-Amino-1-(4-nitrophenyl)-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4553122
2-Amino-4-(5-ethyl-2-thienyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4615642
2-Amino-1-(4-bromophenyl)-4-(5-tert-butyl-2-thienyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4292064
2-Amino-5-oxo-1-phenyl-4-thien-2-yl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3237571
2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3914865
2-Amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4239479
2-Amino-4-(5-ethyl-2-thienyl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 2910337
2-Amino-4-[5-methyl-2-(methylsulfanyl)-3-thienyl]-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4171977
2-Amino-4-(2,5-dimethyl-3-thienyl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4252655
2-Amino-4-(2,5-dimethyl-3-thienyl)-1-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4298754

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4013868) is 2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)C1c1ccc(Br)s1.
What is the InChIKey of 2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is IYFQTAQPVOBIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3S/c21-17-9-8-16(29-17)18-13(10-22)20(23)24(14-2-1-3-15(26)19(14)18)11-4-6-12(7-5-11)25(27)28/h4-9,18H,1-3,23H2.
What are the key properties of 2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 471.34 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4013868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).