2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C26H28ClN3OS — CID 5233372

IUPAC2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCCCc1ccc(C2C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)s1
InChIInChI=1S/C26H28ClN3OS/c1-4-5-9-18-10-11-22(32-18)23-19(15-28)25(29)30(17-8-6-7-16(27)12-17)20-13-26(2,3)14-21(31)24(20)23/h6-8,10-12,23H,4-5,9,13-14,29H2,1-3H3
InChIKeyGPVWZRQXUMZHMS-UHFFFAOYSA-N
MW466.05 g/mol
LogP6.68
Rot. Bonds5

About 2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 5233372) has the molecular formula C26H28ClN3OS and a molecular weight of 466.05 g/mol. Its IUPAC name is 2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID5233372
Molecular FormulaC26H28ClN3OS
Molecular Weight466.05 g/mol
Exact Mass465.16
IUPAC Name2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCCCc1ccc(C2C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)s1
InChIInChI=1S/C26H28ClN3OS/c1-4-5-9-18-10-11-22(32-18)23-19(15-28)25(29)30(17-8-6-7-16(27)12-17)20-13-26(2,3)14-21(31)24(20)23/h6-8,10-12,23H,4-5,9,13-14,29H2,1-3H3
InChIKeyGPVWZRQXUMZHMS-UHFFFAOYSA-N
XLogP6.68
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.05
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3665208
2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4125231
2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4614260
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)-7,7-dimethyl-4-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5295145
(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1035366
2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5111506
(4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248101
2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3430293
2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4691584
(4S)-2-amino-4-(4-bromothiophen-2-yl)-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1035376
(4R)-2-amino-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578840

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 5233372) is 2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCCCc1ccc(C2C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)s1.
What is the InChIKey of 2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is GPVWZRQXUMZHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3OS/c1-4-5-9-18-10-11-22(32-18)23-19(15-28)25(29)30(17-8-6-7-16(27)12-17)20-13-26(2,3)14-21(31)24(20)23/h6-8,10-12,23H,4-5,9,13-14,29H2,1-3H3.
What are the key properties of 2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 466.05 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 5233372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).