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

C22H19Br2N3OS — CID 3340984

IUPAC2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)C2c1cc(Br)cs1
InChIInChI=1S/C22H19Br2N3OS/c1-22(2)8-16-20(17(28)9-22)19(18-7-13(24)11-29-18)15(10-25)21(26)27(16)14-5-3-12(23)4-6-14/h3-7,11,19H,8-9,26H2,1-2H3
InChIKeyOFGUZYURAJQRNS-UHFFFAOYSA-N
MW533.29 g/mol
LogP6.21
Rot. Bonds2

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

2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3340984) has the molecular formula C22H19Br2N3OS and a molecular weight of 533.29 g/mol. Its IUPAC name is 2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID3340984
Molecular FormulaC22H19Br2N3OS
Molecular Weight533.29 g/mol
Exact Mass530.96
IUPAC Name2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)C2c1cc(Br)cs1
InChIInChI=1S/C22H19Br2N3OS/c1-22(2)8-16-20(17(28)9-22)19(18-7-13(24)11-29-18)15(10-25)21(26)27(16)14-5-3-12(23)4-6-14/h3-7,11,19H,8-9,26H2,1-2H3
InChIKeyOFGUZYURAJQRNS-UHFFFAOYSA-N
XLogP6.21
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.29
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3960753
(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-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4162203
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-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3922008
(4R)-2-amino-1-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248082
(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1035366
2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5111506
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
(4S)-2-amino-1-(4-bromophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2304434
2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4691584

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3340984) is 2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)C2c1cc(Br)cs1.
What is the InChIKey of 2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is OFGUZYURAJQRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Br2N3OS/c1-22(2)8-16-20(17(28)9-22)19(18-7-13(24)11-29-18)15(10-25)21(26)27(16)14-5-3-12(23)4-6-14/h3-7,11,19H,8-9,26H2,1-2H3.
What are the key properties of 2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 533.29 g/mol, XLogP of 6.21, 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-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3340984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).