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

C27H31N3O2S — CID 5140978

IUPAC2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCSc1oc(C)cc1C1C(C#N)=C(N)N(c2ccc(CC)cc2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C27H31N3O2S/c1-6-17-8-10-18(11-9-17)30-21-13-27(4,5)14-22(31)24(21)23(20(15-28)25(30)29)19-12-16(3)32-26(19)33-7-2/h8-12,23H,6-7,13-14,29H2,1-5H3
InChIKeyWWUHIPNBQXBBCX-UHFFFAOYSA-N
MW461.63 g/mol
LogP6.20
Rot. Bonds5

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

2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 5140978) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is 2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID5140978
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC Name2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCSc1oc(C)cc1C1C(C#N)=C(N)N(c2ccc(CC)cc2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C27H31N3O2S/c1-6-17-8-10-18(11-9-17)30-21-13-27(4,5)14-22(31)24(21)23(20(15-28)25(30)29)19-12-16(3)32-26(19)33-7-2/h8-12,23H,6-7,13-14,29H2,1-5H3
InChIKeyWWUHIPNBQXBBCX-UHFFFAOYSA-N
XLogP6.20
TPSA83.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-(3-chloro-4-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4983771
2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3649419
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-4-(4-ethylphenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile;ethanol
CID 90484539
2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4589423
2-amino-1-(3,5-dichlorophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 22331090
2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4057861
2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4616536
(4S)-2-amino-4-(4-bromothiophen-2-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248258
2-amino-1-(4-fluorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4670638
2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3922008
2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3340984

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 5140978) is 2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCSc1oc(C)cc1C1C(C#N)=C(N)N(c2ccc(CC)cc2)C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is WWUHIPNBQXBBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-6-17-8-10-18(11-9-17)30-21-13-27(4,5)14-22(31)24(21)23(20(15-28)25(30)29)19-12-16(3)32-26(19)33-7-2/h8-12,23H,6-7,13-14,29H2,1-5H3.
What are the key properties of 2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 461.63 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 5140978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).