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

C26H28ClN3O2S — CID 4983771

IUPAC2-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
SMILESCCSc1oc(C)cc1C1C(C#N)=C(N)N(c2ccc(C)c(Cl)c2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H28ClN3O2S/c1-6-33-25-17(9-15(3)32-25)22-18(13-28)24(29)30(16-8-7-14(2)19(27)10-16)20-11-26(4,5)12-21(31)23(20)22/h7-10,22H,6,11-12,29H2,1-5H3
InChIKeyJKMOTZHSLHGSOJ-UHFFFAOYSA-N
MW482.05 g/mol
LogP6.60
Rot. Bonds4

About 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

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 (PubChem CID 4983771) has the molecular formula C26H28ClN3O2S and a molecular weight of 482.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID4983771
Molecular FormulaC26H28ClN3O2S
Molecular Weight482.05 g/mol
Exact Mass481.16
IUPAC Name2-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
SMILESCCSc1oc(C)cc1C1C(C#N)=C(N)N(c2ccc(C)c(Cl)c2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H28ClN3O2S/c1-6-33-25-17(9-15(3)32-25)22-18(13-28)24(29)30(16-8-7-14(2)19(27)10-16)20-11-26(4,5)12-21(31)23(20)22/h7-10,22H,6,11-12,29H2,1-5H3
InChIKeyJKMOTZHSLHGSOJ-UHFFFAOYSA-N
XLogP6.60
TPSA83.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(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-(3-chloro-4-methylphenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5050371
2-amino-1-(3-chloro-4-fluorophenyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4126353
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-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4693725
(4R)-2-amino-1-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1036845
2-amino-1-(3-chloro-4-fluorophenyl)-4-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4162662
2-amino-4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3540523
2-amino-1-(3-chloro-4-fluorophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4535751
2-amino-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3618352

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCSc1oc(C)cc1C1C(C#N)=C(N)N(c2ccc(C)c(Cl)c2)C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 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?
The InChIKey is JKMOTZHSLHGSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2S/c1-6-33-25-17(9-15(3)32-25)22-18(13-28)24(29)30(16-8-7-14(2)19(27)10-16)20-11-26(4,5)12-21(31)23(20)22/h7-10,22H,6,11-12,29H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 482.05 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4983771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).