2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H15BrFN3OS — CID 4239479

IUPAC2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(Br)cc2F)C2=C(C(=O)CCC2)C1c1cccs1
InChIInChI=1S/C20H15BrFN3OS/c21-11-6-7-14(13(22)9-11)25-15-3-1-4-16(26)19(15)18(12(10-23)20(25)24)17-5-2-8-27-17/h2,5-9,18H,1,3-4,24H2
InChIKeyZKMVLHVLRDFCEV-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.95
Rot. Bonds2

About 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4239479) has the molecular formula C20H15BrFN3OS and a molecular weight of 444.33 g/mol. Its IUPAC name is 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4239479
Molecular FormulaC20H15BrFN3OS
Molecular Weight444.33 g/mol
Exact Mass443.01
IUPAC Name2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(Br)cc2F)C2=C(C(=O)CCC2)C1c1cccs1
InChIInChI=1S/C20H15BrFN3OS/c21-11-6-7-14(13(22)9-11)25-15-3-1-4-16(26)19(15)18(12(10-23)20(25)24)17-5-2-8-27-17/h2,5-9,18H,1,3-4,24H2
InChIKeyZKMVLHVLRDFCEV-UHFFFAOYSA-N
XLogP4.95
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-7,7-dimethyl-5-oxo-1-phenyl-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4014968
2-Amino-1-(2-cyanophenyl)-5-oxo-4-thien-3-yl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3241512
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-4-(2,5-dimethyl-3-thienyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4101063
2-Amino-1-(4-methylphenyl)-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4665078
2-Amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 5145969
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-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2967244
2-Amino-5-oxo-1-phenyl-4-thien-2-yl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3237571
2-Amino-5-oxo-1-phenyl-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 3237676
2-Amino-1-(2-cyanophenyl)-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3244933
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4239479) is 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ccc(Br)cc2F)C2=C(C(=O)CCC2)C1c1cccs1.
What is the InChIKey of 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ZKMVLHVLRDFCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN3OS/c21-11-6-7-14(13(22)9-11)25-15-3-1-4-16(26)19(15)18(12(10-23)20(25)24)17-5-2-8-27-17/h2,5-9,18H,1,3-4,24H2.
What are the key properties of 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 444.33 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromo-2-fluorophenyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4239479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).