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

C24H25N3OS — CID 4614260

IUPAC2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1cccc(N2C(N)=C(C#N)C(c3ccc(C)s3)C3=C2CC(C)(C)CC3=O)c1
InChIInChI=1S/C24H25N3OS/c1-14-6-5-7-16(10-14)27-18-11-24(3,4)12-19(28)22(18)21(17(13-25)23(27)26)20-9-8-15(2)29-20/h5-10,21H,11-12,26H2,1-4H3
InChIKeyIQHGDMFDWNPBFH-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.31
Rot. Bonds2

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

2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4614260) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID4614260
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1cccc(N2C(N)=C(C#N)C(c3ccc(C)s3)C3=C2CC(C)(C)CC3=O)c1
InChIInChI=1S/C24H25N3OS/c1-14-6-5-7-16(10-14)27-18-11-24(3,4)12-19(28)22(18)21(17(13-25)23(27)26)20-9-8-15(2)29-20/h5-10,21H,11-12,26H2,1-4H3
InChIKeyIQHGDMFDWNPBFH-UHFFFAOYSA-N
XLogP5.31
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
2-amino-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5173788
(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
2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23906995
2-amino-1-(2-ethylphenyl)-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4622820
2-amino-1-(2-fluorophenyl)-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4194992
2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3922008
(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-4-(5-butylthiophen-2-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5233372
2-amino-4-(4-bromo-5-methylthiophen-2-yl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4288386
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4141271

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4614260) is 2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cccc(N2C(N)=C(C#N)C(c3ccc(C)s3)C3=C2CC(C)(C)CC3=O)c1.
What is the InChIKey of 2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is IQHGDMFDWNPBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-14-6-5-7-16(10-14)27-18-11-24(3,4)12-19(28)22(18)21(17(13-25)23(27)26)20-9-8-15(2)29-20/h5-10,21H,11-12,26H2,1-4H3.
What are the key properties of 2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 403.55 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4614260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).