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

C22H19BrFN3OS — CID 3914865

IUPAC2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1F)C(N)=C(C#N)C2c1cccs1
InChIInChI=1S/C22H19BrFN3OS/c1-22(2)9-16-20(17(28)10-22)19(18-4-3-7-29-18)13(11-25)21(26)27(16)15-6-5-12(23)8-14(15)24/h3-8,19H,9-10,26H2,1-2H3
InChIKeyMORJSNGRNZSSDV-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.59
Rot. Bonds2

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

2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3914865) has the molecular formula C22H19BrFN3OS and a molecular weight of 472.38 g/mol. Its IUPAC name is 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID3914865
Molecular FormulaC22H19BrFN3OS
Molecular Weight472.38 g/mol
Exact Mass471.04
IUPAC Name2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1F)C(N)=C(C#N)C2c1cccs1
InChIInChI=1S/C22H19BrFN3OS/c1-22(2)9-16-20(17(28)10-22)19(18-4-3-7-29-18)13(11-25)21(26)27(16)15-6-5-12(23)8-14(15)24/h3-8,19H,9-10,26H2,1-2H3
InChIKeyMORJSNGRNZSSDV-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

Analyze 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 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) is 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1F)C(N)=C(C#N)C2c1cccs1.
What is the InChIKey of 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is MORJSNGRNZSSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3OS/c1-22(2)9-16-20(17(28)10-22)19(18-4-3-7-29-18)13(11-25)21(26)27(16)15-6-5-12(23)8-14(15)24/h3-8,19H,9-10,26H2,1-2H3.
What are the key properties of 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-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-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3914865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).