2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H19N3OS — CID 4665078

IUPAC2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(N2C(N)=C(C#N)C(c3ccsc3)C3=C2CCCC3=O)cc1
InChIInChI=1S/C21H19N3OS/c1-13-5-7-15(8-6-13)24-17-3-2-4-18(25)20(17)19(14-9-10-26-12-14)16(11-22)21(24)23/h5-10,12,19H,2-4,23H2,1H3
InChIKeyIBDDIZOBKVRBAR-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.36
Rot. Bonds2

About 2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4665078) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4665078
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(N2C(N)=C(C#N)C(c3ccsc3)C3=C2CCCC3=O)cc1
InChIInChI=1S/C21H19N3OS/c1-13-5-7-15(8-6-13)24-17-3-2-4-18(25)20(17)19(14-9-10-26-12-14)16(11-22)21(24)23/h5-10,12,19H,2-4,23H2,1H3
InChIKeyIBDDIZOBKVRBAR-UHFFFAOYSA-N
XLogP4.36
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-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
2-Amino-5-oxo-1-phenyl-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 3237676

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4665078) is 2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(N2C(N)=C(C#N)C(c3ccsc3)C3=C2CCCC3=O)cc1.
What is the InChIKey of 2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is IBDDIZOBKVRBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-13-5-7-15(8-6-13)24-17-3-2-4-18(25)20(17)19(14-9-10-26-12-14)16(11-22)21(24)23/h5-10,12,19H,2-4,23H2,1H3.
What are the key properties of 2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(4-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 361.47 g/mol, XLogP of 4.36, 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-methylphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4665078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).