(4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile

C23H20F3N3OS — CID 6553247

IUPAC(4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@@H]2c1ccsc1
InChIInChI=1S/C23H20F3N3OS/c1-22(2)9-17-20(18(30)10-22)19(13-7-8-31-12-13)14(11-27)21(28)29(17)16-6-4-3-5-15(16)23(24,25)26/h3-8,12,19H,9-10,28H2,1-2H3/t19-/m0/s1
InChIKeyCJKAFBASOMOXFY-IBGZPJMESA-N
MW443.49 g/mol
LogP5.71
Rot. Bonds2

About (4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile

(4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 6553247) has the molecular formula C23H20F3N3OS and a molecular weight of 443.49 g/mol. Its IUPAC name is (4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID6553247
Molecular FormulaC23H20F3N3OS
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name(4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@@H]2c1ccsc1
InChIInChI=1S/C23H20F3N3OS/c1-22(2)9-17-20(18(30)10-22)19(13-7-8-31-12-13)14(11-27)21(28)29(17)16-6-4-3-5-15(16)23(24,25)26/h3-8,12,19H,9-10,28H2,1-2H3/t19-/m0/s1
InChIKeyCJKAFBASOMOXFY-IBGZPJMESA-N
XLogP5.71
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041384
(4S)-2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254145
(4R)-7,7-dimethyl-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1267182
(4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829815
(4S)-2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248026
(4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578878
2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4582123
2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5224417
2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5064693
(4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1024781
2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3241512
2-amino-1-(2-fluorophenyl)-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4194992

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 6553247) is (4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@@H]2c1ccsc1.
What is the InChIKey of (4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is CJKAFBASOMOXFY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20F3N3OS/c1-22(2)9-17-20(18(30)10-22)19(13-7-8-31-12-13)14(11-27)21(28)29(17)16-6-4-3-5-15(16)23(24,25)26/h3-8,12,19H,9-10,28H2,1-2H3/t19-/m0/s1.
What are the key properties of (4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 443.49 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 6553247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).