2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H18F3N3OS — CID 5106351

IUPAC2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)N(c3ccc(C(F)(F)F)cc3)C3=C2C(=O)CCC3)s1
InChIInChI=1S/C22H18F3N3OS/c1-12-5-10-18(30-12)19-15(11-26)21(27)28(16-3-2-4-17(29)20(16)19)14-8-6-13(7-9-14)22(23,24)25/h5-10,19H,2-4,27H2,1H3
InChIKeyBQMHSXWVYPFAKP-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.38
Rot. Bonds2

About 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 5106351) has the molecular formula C22H18F3N3OS and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID5106351
Molecular FormulaC22H18F3N3OS
Molecular Weight429.47 g/mol
Exact Mass429.11
IUPAC Name2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)N(c3ccc(C(F)(F)F)cc3)C3=C2C(=O)CCC3)s1
InChIInChI=1S/C22H18F3N3OS/c1-12-5-10-18(30-12)19-15(11-26)21(27)28(16-3-2-4-17(29)20(16)19)14-8-6-13(7-9-14)22(23,24)25/h5-10,19H,2-4,27H2,1H3
InChIKeyBQMHSXWVYPFAKP-UHFFFAOYSA-N
XLogP5.38
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-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

Related Compounds

2-amino-1-(4-bromophenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4135432
2-amino-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5173788
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
(4R)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2201078
2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4227008
(4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035530
2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4523067
(4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 25300869
2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4229896
2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4523069
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5303722
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4141271

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 5106351) is 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(C2C(C#N)=C(N)N(c3ccc(C(F)(F)F)cc3)C3=C2C(=O)CCC3)s1.
What is the InChIKey of 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is BQMHSXWVYPFAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3OS/c1-12-5-10-18(30-12)19-15(11-26)21(27)28(16-3-2-4-17(29)20(16)19)14-8-6-13(7-9-14)22(23,24)25/h5-10,19H,2-4,27H2,1H3.
What are the key properties of 2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 429.47 g/mol, XLogP of 5.38, 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-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5106351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).