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

C23H22ClN3OS — CID 4229896

IUPAC2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)s1
InChIInChI=1S/C23H22ClN3OS/c1-3-15-9-10-20(29-15)21-16(12-25)23(26)27(14-8-7-13(2)17(24)11-14)18-5-4-6-19(28)22(18)21/h7-11,21H,3-6,26H2,1-2H3
InChIKeyKSYPGWGEBCLREL-UHFFFAOYSA-N
MW423.97 g/mol
LogP5.58
Rot. Bonds3

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

2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4229896) has the molecular formula C23H22ClN3OS and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4229896
Molecular FormulaC23H22ClN3OS
Molecular Weight423.97 g/mol
Exact Mass423.12
IUPAC Name2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)s1
InChIInChI=1S/C23H22ClN3OS/c1-3-15-9-10-20(29-15)21-16(12-25)23(26)27(14-8-7-13(2)17(24)11-14)18-5-4-6-19(28)22(18)21/h7-11,21H,3-6,26H2,1-2H3
InChIKeyKSYPGWGEBCLREL-UHFFFAOYSA-N
XLogP5.58
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.97
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4125231
2-amino-1-(3-chloro-4-methylphenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304716
(4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 41306363
2-amino-1-(dimethylamino)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4279389
(4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1045952
2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4616006
2-amino-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5173788
2-amino-1-(4-bromophenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4135432
2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4227008
2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5106351
2-amino-1-(3-chloro-4-methylphenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3586007
2-amino-1-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4129779

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4229896) is 2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCc1ccc(C2C(C#N)=C(N)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)s1.
What is the InChIKey of 2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KSYPGWGEBCLREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3OS/c1-3-15-9-10-20(29-15)21-16(12-25)23(26)27(14-8-7-13(2)17(24)11-14)18-5-4-6-19(28)22(18)21/h7-11,21H,3-6,26H2,1-2H3.
What are the key properties of 2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 423.97 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4229896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).