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

C22H20ClN3OS — CID 4125231

IUPAC2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)s1
InChIInChI=1S/C22H20ClN3OS/c1-2-15-9-10-19(28-15)20-16(12-24)22(25)26(14-6-3-5-13(23)11-14)17-7-4-8-18(27)21(17)20/h3,5-6,9-11,20H,2,4,7-8,25H2,1H3
InChIKeyDVWMFACKVIUBAN-UHFFFAOYSA-N
MW409.94 g/mol
LogP5.27
Rot. Bonds3

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

2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4125231) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is 2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4125231
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC Name2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)s1
InChIInChI=1S/C22H20ClN3OS/c1-2-15-9-10-19(28-15)20-16(12-24)22(25)26(14-6-3-5-13(23)11-14)17-7-4-8-18(27)21(17)20/h3,5-6,9-11,20H,2,4,7-8,25H2,1H3
InChIKeyDVWMFACKVIUBAN-UHFFFAOYSA-N
XLogP5.27
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4229896
(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-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5173788
2-amino-1-(dimethylamino)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4279389
2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4227008
2-amino-1-(3-chlorophenyl)-4-[5-methyl-4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5300672
2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5233372
(4R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7027904
(4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041191
2-amino-1-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4129779
2-amino-1-(3-chloro-4-methylphenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304716
(4S)-2-amino-4-(2,5-dimethylphenyl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1287337

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4125231) is 2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCc1ccc(C2C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)s1.
What is the InChIKey of 2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is DVWMFACKVIUBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c1-2-15-9-10-19(28-15)20-16(12-24)22(25)26(14-6-3-5-13(23)11-14)17-7-4-8-18(27)21(17)20/h3,5-6,9-11,20H,2,4,7-8,25H2,1H3.
What are the key properties of 2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 409.94 g/mol, XLogP of 5.27, 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-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4125231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).