5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one

C20H14Cl2FN3OS — CID 25225061

IUPAC5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
SMILESCCSc1cc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIInChI=1S/C20H14Cl2FN3OS/c1-2-28-11-8-14(21)18(15(22)9-11)26-19-12-5-6-24-20(27)17(12)13-7-10(23)3-4-16(13)25-19/h3-9H,2H2,1H3,(H,24,27)(H,25,26)
InChIKeyGXDQLJHCRDBCMQ-UHFFFAOYSA-N
MW434.32 g/mol
LogP6.38
Rot. Bonds4

About 5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one

5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one (PubChem CID 25225061) has the molecular formula C20H14Cl2FN3OS and a molecular weight of 434.32 g/mol. Its IUPAC name is 5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one.

Molecular Properties

Compound Name5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
PubChem CID25225061
Molecular FormulaC20H14Cl2FN3OS
Molecular Weight434.32 g/mol
Exact Mass433.02
IUPAC Name5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
SMILESCCSc1cc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIInChI=1S/C20H14Cl2FN3OS/c1-2-28-11-8-14(21)18(15(22)9-11)26-19-12-5-6-24-20(27)17(12)13-7-10(23)3-4-16(13)25-19/h3-9H,2H2,1H3,(H,24,27)(H,25,26)
InChIKeyGXDQLJHCRDBCMQ-UHFFFAOYSA-N
XLogP6.38
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.32
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one with MolForge

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Related Compounds

6-(2,6-dichlorophenylamino)-9-fluorobenzo[c][1,6]naphthyridin-1(2H)-one
CID 52946313
N-[2-(4-Chlorophenyl)ethyl]-2-{[3-(methylsulfanyl)phenyl]amino}quinoline-4-carboxamide
CID 15990908
10-Chloro-6-(propylamino)thiochromeno[2,3-c]quinolin-12-one
CID 90646724
9-Chloro-6-(propylamino)thiochromeno[2,3-c]quinolin-12-one
CID 139572272
11-Chloro-6-(propylamino)thiochromeno[2,3-c]quinolin-12-one
CID 146501139
8-Chloro-6-(ethylamino)-10-fluorothiochromeno[2,3-c]quinolin-12-one
CID 146501143
6-(3-Aminopropylamino)-2-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one
CID 146501119
6-(3-Aminopropylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one
CID 146501122
6-(Benzylamino)-2-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one
CID 139572366
6-(Benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one
CID 146501115
N-[(4-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide
CID 46090959
N-[(3-chlorophenyl)methyl]-2-thiomorpholin-4-ylquinoline-4-carboxamide
CID 46091001

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
The IUPAC name of 5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one (CID 25225061) is 5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one.
What is the SMILES notation for 5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
The canonical SMILES for 5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one is CCSc1cc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c(Cl)c1.
What is the InChIKey of 5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
The InChIKey is GXDQLJHCRDBCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN3OS/c1-2-28-11-8-14(21)18(15(22)9-11)26-19-12-5-6-24-20(27)17(12)13-7-10(23)3-4-16(13)25-19/h3-9H,2H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one has a molecular weight of 434.32 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichloro-4-ethylsulfanylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one is sourced from PubChem (CID 25225061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).