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

C25H27N3OS2 — CID 22331124

IUPAC2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCSc1sc(C)cc1C1C(C#N)=C(N)N(c2ccccc2C)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H27N3OS2/c1-14-8-6-7-9-18(14)28-19-11-25(3,4)12-20(29)22(19)21(17(13-26)23(28)27)16-10-15(2)31-24(16)30-5/h6-10,21H,11-12,27H2,1-5H3
InChIKeyHDXIQSATAGVTJX-UHFFFAOYSA-N
MW449.65 g/mol
LogP6.03
Rot. Bonds3

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

2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 22331124) has the molecular formula C25H27N3OS2 and a molecular weight of 449.65 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID22331124
Molecular FormulaC25H27N3OS2
Molecular Weight449.65 g/mol
Exact Mass449.16
IUPAC Name2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCSc1sc(C)cc1C1C(C#N)=C(N)N(c2ccccc2C)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H27N3OS2/c1-14-8-6-7-9-18(14)28-19-11-25(3,4)12-20(29)22(19)21(17(13-26)23(28)27)16-10-15(2)31-24(16)30-5/h6-10,21H,11-12,27H2,1-5H3
InChIKeyHDXIQSATAGVTJX-UHFFFAOYSA-N
XLogP6.03
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 22331100
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-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4156150
2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4140252
(4R)-2-amino-1-(3-chloro-4-methylphenyl)-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 41306363
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-(4-bromothiophen-2-yl)-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3428023
2-amino-1-(2-chlorophenyl)-4-(1,5-dimethylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4083387
2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23885949
2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4582123
2-amino-4-[5-(benzylsulfanylmethyl)-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3340191

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 22331124) is 2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CSc1sc(C)cc1C1C(C#N)=C(N)N(c2ccccc2C)C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is HDXIQSATAGVTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS2/c1-14-8-6-7-9-18(14)28-19-11-25(3,4)12-20(29)22(19)21(17(13-26)23(28)27)16-10-15(2)31-24(16)30-5/h6-10,21H,11-12,27H2,1-5H3.
What are the key properties of 2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 449.65 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 22331124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).