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

C26H28FN3OS2 — CID 22331100

IUPAC2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCSc1sc(CC)cc1C1C(C#N)=C(N)N(c2ccccc2F)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H28FN3OS2/c1-5-15-11-16(25(33-15)32-6-2)22-17(14-28)24(29)30(19-10-8-7-9-18(19)27)20-12-26(3,4)13-21(31)23(20)22/h7-11,22H,5-6,12-13,29H2,1-4H3
InChIKeyKSHWCLJFGUISEA-UHFFFAOYSA-N
MW481.66 g/mol
LogP6.50
Rot. Bonds5

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

2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 22331100) has the molecular formula C26H28FN3OS2 and a molecular weight of 481.66 g/mol. Its IUPAC name is 2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID22331100
Molecular FormulaC26H28FN3OS2
Molecular Weight481.66 g/mol
Exact Mass481.17
IUPAC Name2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCSc1sc(CC)cc1C1C(C#N)=C(N)N(c2ccccc2F)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H28FN3OS2/c1-5-15-11-16(25(33-15)32-6-2)22-17(14-28)24(29)30(19-10-8-7-9-18(19)27)20-12-26(3,4)13-21(31)23(20)22/h7-11,22H,5-6,12-13,29H2,1-4H3
InChIKeyKSHWCLJFGUISEA-UHFFFAOYSA-N
XLogP6.50
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

(4S)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1337413
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-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 22331124
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-(4-bromothiophen-2-yl)-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3428023
2-amino-4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5237884
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-(3,5-dichlorophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 22331090
2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4184595
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
(4R)-2-amino-4-(3-chlorophenyl)-1-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045593
(4S)-2-amino-1-(2,4-difluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578864

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 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) is 2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCSc1sc(CC)cc1C1C(C#N)=C(N)N(c2ccccc2F)C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is KSHWCLJFGUISEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3OS2/c1-5-15-11-16(25(33-15)32-6-2)22-17(14-28)24(29)30(19-10-8-7-9-18(19)27)20-12-26(3,4)13-21(31)23(20)22/h7-11,22H,5-6,12-13,29H2,1-4H3.
What are the key properties of 2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 481.66 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 22331100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).