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

C24H21BrF3N3OS — CID 4288386

IUPAC2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1sc(C2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC(C)(C)C3)cc1Br
InChIInChI=1S/C24H21BrF3N3OS/c1-12-16(25)8-19(33-12)20-15(11-29)22(30)31(14-6-4-5-13(7-14)24(26,27)28)17-9-23(2,3)10-18(32)21(17)20/h4-8,20H,9-10,30H2,1-3H3
InChIKeySIFMPLGZRRQBTI-UHFFFAOYSA-N
MW536.42 g/mol
LogP6.78
Rot. Bonds2

About 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

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 (PubChem CID 4288386) has the molecular formula C24H21BrF3N3OS and a molecular weight of 536.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID4288386
Molecular FormulaC24H21BrF3N3OS
Molecular Weight536.42 g/mol
Exact Mass535.05
IUPAC Name2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1sc(C2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC(C)(C)C3)cc1Br
InChIInChI=1S/C24H21BrF3N3OS/c1-12-16(25)8-19(33-12)20-15(11-29)22(30)31(14-6-4-5-13(7-14)24(26,27)28)17-9-23(2,3)10-18(32)21(17)20/h4-8,20H,9-10,30H2,1-3H3
InChIKeySIFMPLGZRRQBTI-UHFFFAOYSA-N
XLogP6.78
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4162203
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-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5157649
2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4614260
(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-(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
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4141271
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-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4692757
2-amino-1-(3-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3268374

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc(C2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC(C)(C)C3)cc1Br.
What is the InChIKey of 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?
The InChIKey is SIFMPLGZRRQBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF3N3OS/c1-12-16(25)8-19(33-12)20-15(11-29)22(30)31(14-6-4-5-13(7-14)24(26,27)28)17-9-23(2,3)10-18(32)21(17)20/h4-8,20H,9-10,30H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 536.42 g/mol, XLogP of 6.78, 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)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4288386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).