ethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate

C24H22FN3O5S — CID 44561242

IUPACethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(Cn3ccnc3)c(O)c(OC)cc2nc1CS(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22FN3O5S/c1-3-33-24(30)18-10-17-19(12-28-9-8-26-14-28)23(29)22(32-2)11-20(17)27-21(18)13-34(31)16-6-4-15(25)5-7-16/h4-11,14,29H,3,12-13H2,1-2H3
InChIKeyXVOJDJWIIHKCLZ-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.82
Rot. Bonds8

About ethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate

ethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate (PubChem CID 44561242) has the molecular formula C24H22FN3O5S and a molecular weight of 483.52 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate
PubChem CID44561242
Molecular FormulaC24H22FN3O5S
Molecular Weight483.52 g/mol
Exact Mass483.13
IUPAC Nameethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(Cn3ccnc3)c(O)c(OC)cc2nc1CS(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22FN3O5S/c1-3-33-24(30)18-10-17-19(12-28-9-8-26-14-28)23(29)22(32-2)11-20(17)27-21(18)13-34(31)16-6-4-15(25)5-7-16/h4-11,14,29H,3,12-13H2,1-2H3
InChIKeyXVOJDJWIIHKCLZ-UHFFFAOYSA-N
XLogP3.82
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze ethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate 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 ethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate (CID 44561242) is ethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate is CCOC(=O)c1cc2c(Cn3ccnc3)c(O)c(OC)cc2nc1CS(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate?
The InChIKey is XVOJDJWIIHKCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5S/c1-3-33-24(30)18-10-17-19(12-28-9-8-26-14-28)23(29)22(32-2)11-20(17)27-21(18)13-34(31)16-6-4-15(25)5-7-16/h4-11,14,29H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate?
ethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)sulfinylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 44561242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).