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

C22H21N3OS — CID 4014968

IUPAC2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C2c1ccsc1
InChIInChI=1S/C22H21N3OS/c1-22(2)10-17-20(18(26)11-22)19(14-8-9-27-13-14)16(12-23)21(24)25(17)15-6-4-3-5-7-15/h3-9,13,19H,10-11,24H2,1-2H3
InChIKeyUQOGZOGTYLCFKG-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.69
Rot. Bonds2

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

2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4014968) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID4014968
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C2c1ccsc1
InChIInChI=1S/C22H21N3OS/c1-22(2)10-17-20(18(26)11-22)19(14-8-9-27-13-14)16(12-23)21(24)25(17)15-6-4-3-5-7-15/h3-9,13,19H,10-11,24H2,1-2H3
InChIKeyUQOGZOGTYLCFKG-UHFFFAOYSA-N
XLogP4.69
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-Amino-1-(2-cyanophenyl)-5-oxo-4-thien-3-yl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3241512
7,7-Dimethyl-1-phenyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 4543609
N-(3-Fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CID 2901278
2-Amino-4-(4-bromo-2-thienyl)-1-(3-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 3646524
2-Amino-4-(2,5-dimethyl-3-thienyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4101063
2-Amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 3325228
2-Amino-1-(4-nitrophenyl)-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4553122
2-Amino-1-(4-methylphenyl)-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4665078
2-Amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 5145969
2-Amino-1-(4-bromophenyl)-4-(5-tert-butyl-2-thienyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4292064
2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2967244
2-Amino-5-oxo-1-phenyl-4-thien-2-yl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3237571

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4014968) is 2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C#N)C2c1ccsc1.
What is the InChIKey of 2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is UQOGZOGTYLCFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-22(2)10-17-20(18(26)11-22)19(14-8-9-27-13-14)16(12-23)21(24)25(17)15-6-4-3-5-7-15/h3-9,13,19H,10-11,24H2,1-2H3.
What are the key properties of 2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 375.50 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4014968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).