N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine

C20H18ClFN2OS2 — CID 3942187

IUPACN-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
SMILESCCOc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(Cl)c(F)c1)C(C)(C)N2
InChIInChI=1S/C20H18ClFN2OS2/c1-4-25-12-6-8-16-13(10-12)17-18(20(2,3)24-16)26-27-19(17)23-11-5-7-14(21)15(22)9-11/h5-10,24H,4H2,1-3H3/b23-19-
InChIKeySSMMOAPURGPWAO-NMWGTECJSA-N
MW420.96 g/mol
LogP6.56
Rot. Bonds3

About N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine

N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine (PubChem CID 3942187) has the molecular formula C20H18ClFN2OS2 and a molecular weight of 420.96 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
PubChem CID3942187
Molecular FormulaC20H18ClFN2OS2
Molecular Weight420.96 g/mol
Exact Mass420.05
IUPAC NameN-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
SMILESCCOc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(Cl)c(F)c1)C(C)(C)N2
InChIInChI=1S/C20H18ClFN2OS2/c1-4-25-12-6-8-16-13(10-12)17-18(20(2,3)24-16)26-27-19(17)23-11-5-7-14(21)15(22)9-11/h5-10,24H,4H2,1-3H3/b23-19-
InChIKeySSMMOAPURGPWAO-NMWGTECJSA-N
XLogP6.56
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.96
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine (CID 3942187) is N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine is CCOc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(Cl)c(F)c1)C(C)(C)N2.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine?
The InChIKey is SSMMOAPURGPWAO-NMWGTECJSA-N. The full InChI is InChI=1S/C20H18ClFN2OS2/c1-4-25-12-6-8-16-13(10-12)17-18(20(2,3)24-16)26-27-19(17)23-11-5-7-14(21)15(22)9-11/h5-10,24H,4H2,1-3H3/b23-19-.
What are the key properties of N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine?
N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine has a molecular weight of 420.96 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine is sourced from PubChem (CID 3942187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).