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

C22H20BrN3OS — CID 5111506

IUPAC2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C2c1ccc(Br)s1
InChIInChI=1S/C22H20BrN3OS/c1-22(2)10-15-20(16(27)11-22)19(17-8-9-18(23)28-17)14(12-24)21(25)26(15)13-6-4-3-5-7-13/h3-9,19H,10-11,25H2,1-2H3
InChIKeyPVKGMSMELRJDHN-UHFFFAOYSA-N
MW454.39 g/mol
LogP5.45
Rot. Bonds2

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

2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 5111506) has the molecular formula C22H20BrN3OS and a molecular weight of 454.39 g/mol. Its IUPAC name is 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID5111506
Molecular FormulaC22H20BrN3OS
Molecular Weight454.39 g/mol
Exact Mass453.05
IUPAC Name2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C2c1ccc(Br)s1
InChIInChI=1S/C22H20BrN3OS/c1-22(2)10-15-20(16(27)11-22)19(17-8-9-18(23)28-17)14(12-24)21(25)26(15)13-6-4-3-5-7-13/h3-9,19H,10-11,25H2,1-2H3
InChIKeyPVKGMSMELRJDHN-UHFFFAOYSA-N
XLogP5.45
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3922008
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-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 166450578
2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4614260
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)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4162203
2-amino-1-(2-fluorophenyl)-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4194992
2-amino-1-(2-ethylphenyl)-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4622820
(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-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3960753

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 5111506) is 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C2c1ccc(Br)s1.
What is the InChIKey of 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is PVKGMSMELRJDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3OS/c1-22(2)10-15-20(16(27)11-22)19(17-8-9-18(23)28-17)14(12-24)21(25)26(15)13-6-4-3-5-7-13/h3-9,19H,10-11,25H2,1-2H3.
What are the key properties of 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 454.39 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 5111506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).