2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C22H19BrFN3OS — CID 3960753

IUPAC2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(N)=C(C#N)C2c1cc(Br)cs1
InChIInChI=1S/C22H19BrFN3OS/c1-22(2)8-16-20(17(28)9-22)19(18-7-12(23)11-29-18)15(10-25)21(26)27(16)14-5-3-13(24)4-6-14/h3-7,11,19H,8-9,26H2,1-2H3
InChIKeyZYMQDSCZWUKKIM-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.59
Rot. Bonds2

About 2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3960753) has the molecular formula C22H19BrFN3OS and a molecular weight of 472.38 g/mol. Its IUPAC name is 2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID3960753
Molecular FormulaC22H19BrFN3OS
Molecular Weight472.38 g/mol
Exact Mass471.04
IUPAC Name2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(N)=C(C#N)C2c1cc(Br)cs1
InChIInChI=1S/C22H19BrFN3OS/c1-22(2)8-16-20(17(28)9-22)19(18-7-12(23)11-29-18)15(10-25)21(26)27(16)14-5-3-13(24)4-6-14/h3-7,11,19H,8-9,26H2,1-2H3
InChIKeyZYMQDSCZWUKKIM-UHFFFAOYSA-N
XLogP5.59
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3340984
(4S)-2-amino-4-(4-bromothiophen-2-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248258
(4S)-2-amino-4-(4-bromothiophen-2-yl)-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1035376
2-amino-4-(4-bromothiophen-2-yl)-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3428023
2-amino-4-(4-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4162203
2-amino-1-(3-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3268374
2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3922008
2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3665208
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356
2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3613156
2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5111506
(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1035366

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3960753) is 2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(N)=C(C#N)C2c1cc(Br)cs1.
What is the InChIKey of 2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is ZYMQDSCZWUKKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3OS/c1-22(2)8-16-20(17(28)9-22)19(18-7-12(23)11-29-18)15(10-25)21(26)27(16)14-5-3-13(24)4-6-14/h3-7,11,19H,8-9,26H2,1-2H3.
What are the key properties of 2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 472.38 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3960753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).