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

C23H20N4OS — CID 3244933

IUPAC2-amino-1-(2-cyanophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1C#N)C(N)=C(C#N)C2c1cccs1
InChIInChI=1S/C23H20N4OS/c1-23(2)10-17-21(18(28)11-23)20(19-8-5-9-29-19)15(13-25)22(26)27(17)16-7-4-3-6-14(16)12-24/h3-9,20H,10-11,26H2,1-2H3
InChIKeyBSEPECNZEMTLNK-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.56
Rot. Bonds2

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

2-amino-1-(2-cyanophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3244933) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 2-amino-1-(2-cyanophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(2-cyanophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID3244933
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name2-amino-1-(2-cyanophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1C#N)C(N)=C(C#N)C2c1cccs1
InChIInChI=1S/C23H20N4OS/c1-23(2)10-17-21(18(28)11-23)20(19-8-5-9-29-19)15(13-25)22(26)27(17)16-7-4-3-6-14(16)12-24/h3-9,20H,10-11,26H2,1-2H3
InChIKeyBSEPECNZEMTLNK-UHFFFAOYSA-N
XLogP4.56
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Amino-7,7-dimethyl-5-oxo-1-phenyl-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4014968
2-Amino-1-(2-cyanophenyl)-5-oxo-4-thien-3-yl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3241512
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-4-(5-ethyl-2-thienyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 4615642
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-1-(2-cyanophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(2-cyanophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3244933) is 2-amino-1-(2-cyanophenyl)-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-(2-cyanophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(2-cyanophenyl)-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(c1ccccc1C#N)C(N)=C(C#N)C2c1cccs1.
What is the InChIKey of 2-amino-1-(2-cyanophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is BSEPECNZEMTLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-23(2)10-17-21(18(28)11-23)20(19-8-5-9-29-19)15(13-25)22(26)27(17)16-7-4-3-6-14(16)12-24/h3-9,20H,10-11,26H2,1-2H3.
What are the key properties of 2-amino-1-(2-cyanophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(2-cyanophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 400.51 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-cyanophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3244933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).