5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one

C27H28FN5OS — CID 176708021

IUPAC5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one
SMILES[H]/N=C/c1cc(-c2cc3c(C(C)Nc4ccccc4SN)cc(C)cc3c(=O)n2C)cc(F)c1NC
InChIInChI=1S/C27H28FN5OS/c1-15-9-19(16(2)32-23-7-5-6-8-25(23)35-30)20-13-24(33(4)27(34)21(20)10-15)17-11-18(14-29)26(31-3)22(28)12-17/h5-14,16,29,31-32H,30H2,1-4H3/b29-14+
InChIKeyWBPDBVAMENVXKN-IPPBACCNSA-N
MW489.62 g/mol
LogP5.83
Rot. Bonds7

About 5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one

5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one (PubChem CID 176708021) has the molecular formula C27H28FN5OS and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one.

Molecular Properties

Compound Name5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one
PubChem CID176708021
Molecular FormulaC27H28FN5OS
Molecular Weight489.62 g/mol
Exact Mass489.20
IUPAC Name5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one
SMILES[H]/N=C/c1cc(-c2cc3c(C(C)Nc4ccccc4SN)cc(C)cc3c(=O)n2C)cc(F)c1NC
InChIInChI=1S/C27H28FN5OS/c1-15-9-19(16(2)32-23-7-5-6-8-25(23)35-30)20-13-24(33(4)27(34)21(20)10-15)17-11-18(14-29)26(31-3)22(28)12-17/h5-14,16,29,31-32H,30H2,1-4H3/b29-14+
InChIKeyWBPDBVAMENVXKN-IPPBACCNSA-N
XLogP5.83
TPSA95.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one with MolForge

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Related Compounds

2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276768
methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
CID 174276478
methyl 2-[1-[2,7-dimethyl-1-oxo-3-(1-phenyl-2,5-dihydropyrrol-3-yl)isoquinolin-5-yl]ethylamino]benzoate
CID 178069635
7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one
CID 176707923
2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol
CID 166146750
3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one
CID 176707648
5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one
CID 176707540
methyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen
CID 166147047
8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one
CID 176692507
butyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
CID 174276336
methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 171102930
2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one
CID 169270717

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one?
The IUPAC name of 5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one (CID 176708021) is 5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one.
What is the SMILES notation for 5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one?
The canonical SMILES for 5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one is [H]/N=C/c1cc(-c2cc3c(C(C)Nc4ccccc4SN)cc(C)cc3c(=O)n2C)cc(F)c1NC.
What is the InChIKey of 5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one?
The InChIKey is WBPDBVAMENVXKN-IPPBACCNSA-N. The full InChI is InChI=1S/C27H28FN5OS/c1-15-9-19(16(2)32-23-7-5-6-8-25(23)35-30)20-13-24(33(4)27(34)21(20)10-15)17-11-18(14-29)26(31-3)22(28)12-17/h5-14,16,29,31-32H,30H2,1-4H3/b29-14+.
What are the key properties of 5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one?
5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one has a molecular weight of 489.62 g/mol, XLogP of 5.83, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-aminosulfanylanilino)ethyl]-3-[3-fluoro-5-methanimidoyl-4-(methylamino)phenyl]-2,7-dimethylisoquinolin-1-one is sourced from PubChem (CID 176708021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).