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

C21H18BrN3OS — CID 4681821

IUPAC2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccccc1N1C(N)=C(C#N)C(c2ccc(Br)s2)C2=C1CCCC2=O
InChIInChI=1S/C21H18BrN3OS/c1-12-5-2-3-6-14(12)25-15-7-4-8-16(26)20(15)19(13(11-23)21(25)24)17-9-10-18(22)27-17/h2-3,5-6,9-10,19H,4,7-8,24H2,1H3
InChIKeyQFDPJVMMXOVIJN-UHFFFAOYSA-N
MW440.37 g/mol
LogP5.12
Rot. Bonds2

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

2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4681821) has the molecular formula C21H18BrN3OS and a molecular weight of 440.37 g/mol. Its IUPAC name is 2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4681821
Molecular FormulaC21H18BrN3OS
Molecular Weight440.37 g/mol
Exact Mass439.04
IUPAC Name2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccccc1N1C(N)=C(C#N)C(c2ccc(Br)s2)C2=C1CCCC2=O
InChIInChI=1S/C21H18BrN3OS/c1-12-5-2-3-6-14(12)25-15-7-4-8-16(26)20(15)19(13(11-23)21(25)24)17-9-10-18(22)27-17/h2-3,5-6,9-10,19H,4,7-8,24H2,1H3
InChIKeyQFDPJVMMXOVIJN-UHFFFAOYSA-N
XLogP5.12
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-amino-4-(5-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844389
2-amino-1-(4-bromophenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4135432
(4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035865
2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5301255
2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4919841
(4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041410
(4S)-2-amino-1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7327966
2-amino-1-(2-methyl-5-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304482
2-amino-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5173788
2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126478188
2-amino-1-(5-chloro-2-methylphenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304364
(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1035366

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4681821) is 2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccccc1N1C(N)=C(C#N)C(c2ccc(Br)s2)C2=C1CCCC2=O.
What is the InChIKey of 2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is QFDPJVMMXOVIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3OS/c1-12-5-2-3-6-14(12)25-15-7-4-8-16(26)20(15)19(13(11-23)21(25)24)17-9-10-18(22)27-17/h2-3,5-6,9-10,19H,4,7-8,24H2,1H3.
What are the key properties of 2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 440.37 g/mol, XLogP of 5.12, 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-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4681821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).