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'}

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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).