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

C23H21Br2N3OS — CID 4162203

IUPAC2-amino-4-(4-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1sc(C2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc1Br
InChIInChI=1S/C23H21Br2N3OS/c1-12-16(25)8-19(30-12)20-15(11-26)22(27)28(14-6-4-13(24)5-7-14)17-9-23(2,3)10-18(29)21(17)20/h4-8,20H,9-10,27H2,1-3H3
InChIKeyDJSRKGHLYYOJTR-UHFFFAOYSA-N
MW547.32 g/mol
LogP6.52
Rot. Bonds2

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

2-amino-4-(4-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4162203) has the molecular formula C23H21Br2N3OS and a molecular weight of 547.32 g/mol. Its IUPAC name is 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID4162203
Molecular FormulaC23H21Br2N3OS
Molecular Weight547.32 g/mol
Exact Mass544.98
IUPAC Name2-amino-4-(4-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1sc(C2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc1Br
InChIInChI=1S/C23H21Br2N3OS/c1-12-16(25)8-19(30-12)20-15(11-26)22(27)28(14-6-4-13(24)5-7-14)17-9-23(2,3)10-18(29)21(17)20/h4-8,20H,9-10,27H2,1-3H3
InChIKeyDJSRKGHLYYOJTR-UHFFFAOYSA-N
XLogP6.52
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.32
LogP ≤ 56.52
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
2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4288386
(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-bromo-5-ethylthiophen-2-yl)-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4691584
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-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3960753
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
(4R)-2-amino-1-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248082
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
(4R)-2-amino-1-(4-bromophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2304435

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 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) is 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1sc(C2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc1Br.
What is the InChIKey of 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is DJSRKGHLYYOJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Br2N3OS/c1-12-16(25)8-19(30-12)20-15(11-26)22(27)28(14-6-4-13(24)5-7-14)17-9-23(2,3)10-18(29)21(17)20/h4-8,20H,9-10,27H2,1-3H3.
What are the key properties of 2-amino-4-(4-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-(4-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 547.32 g/mol, XLogP of 6.52, 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-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4162203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).