5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one

C27H30F2N2O2S — CID 134512231

IUPAC5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one
SMILESCCSNc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c(C)c2/C=C\C(C)CC)c1
InChIInChI=1S/C27H30F2N2O2S/c1-6-17(3)8-11-21-18(4)27(32)31(5)16-23(21)22-15-20(30-34-7-2)10-13-25(22)33-26-12-9-19(28)14-24(26)29/h8-17,30H,6-7H2,1-5H3/b11-8-
InChIKeyTWGKVMDLCJGOOE-FLIBITNWSA-N
MW484.61 g/mol
LogP7.57
Rot. Bonds9

About 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one

5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one (PubChem CID 134512231) has the molecular formula C27H30F2N2O2S and a molecular weight of 484.61 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one
PubChem CID134512231
Molecular FormulaC27H30F2N2O2S
Molecular Weight484.61 g/mol
Exact Mass484.20
IUPAC Name5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one
SMILESCCSNc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c(C)c2/C=C\C(C)CC)c1
InChIInChI=1S/C27H30F2N2O2S/c1-6-17(3)8-11-21-18(4)27(32)31(5)16-23(21)22-15-20(30-34-7-2)10-13-25(22)33-26-12-9-19(28)14-24(26)29/h8-17,30H,6-7H2,1-5H3/b11-8-
InChIKeyTWGKVMDLCJGOOE-FLIBITNWSA-N
XLogP7.57
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155572063
ethane;ethyl (2E)-2-[[5-[2-(2,4-difluorophenoxy)-5-[[ethyl(methyl)stibanyl]amino]phenyl]-1,3-dimethyl-2-oxo-4-pyridinyl]methylidene]-3-methylbutanoate
CID 176971720
4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline
CID 134516597
2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one
CID 155572047
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512360
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155458390
N-[3-[5-amino-4-(ethyliminomethyl)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 134512499
6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine
CID 134516447
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]propanamide
CID 171637997
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-2-propan-2-yloxypyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 134512215
5-[2-(2,4-difluorophenoxy)-5-methylphenyl]-3-[ethyl(methyl)amino]-1,4-dimethylpyridin-2-one
CID 142346200

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one?
The IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one (CID 134512231) is 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one.
What is the SMILES notation for 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one?
The canonical SMILES for 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one is CCSNc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c(C)c2/C=C\C(C)CC)c1.
What is the InChIKey of 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one?
The InChIKey is TWGKVMDLCJGOOE-FLIBITNWSA-N. The full InChI is InChI=1S/C27H30F2N2O2S/c1-6-17(3)8-11-21-18(4)27(32)31(5)16-23(21)22-15-20(30-34-7-2)10-13-25(22)33-26-12-9-19(28)14-24(26)29/h8-17,30H,6-7H2,1-5H3/b11-8-.
What are the key properties of 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one?
5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one has a molecular weight of 484.61 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one is sourced from PubChem (CID 134512231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).