ethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate

C24H21F2N3O4S — CID 44561199

IUPACethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(Cn3ccnc3)c(O)c(OC)cc2nc1CSc1ccc(F)c(F)c1
InChIInChI=1S/C24H21F2N3O4S/c1-3-33-24(31)16-9-15-17(11-29-7-6-27-13-29)23(30)22(32-2)10-20(15)28-21(16)12-34-14-4-5-18(25)19(26)8-14/h4-10,13,30H,3,11-12H2,1-2H3
InChIKeyAWUNSHQUKDVPGZ-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.94
Rot. Bonds8

About ethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate

ethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate (PubChem CID 44561199) has the molecular formula C24H21F2N3O4S and a molecular weight of 485.51 g/mol. Its IUPAC name is ethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate
PubChem CID44561199
Molecular FormulaC24H21F2N3O4S
Molecular Weight485.51 g/mol
Exact Mass485.12
IUPAC Nameethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(Cn3ccnc3)c(O)c(OC)cc2nc1CSc1ccc(F)c(F)c1
InChIInChI=1S/C24H21F2N3O4S/c1-3-33-24(31)16-9-15-17(11-29-7-6-27-13-29)23(30)22(32-2)10-20(15)28-21(16)12-34-14-4-5-18(25)19(26)8-14/h4-10,13,30H,3,11-12H2,1-2H3
InChIKeyAWUNSHQUKDVPGZ-UHFFFAOYSA-N
XLogP4.94
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate (CID 44561199) is ethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate is CCOC(=O)c1cc2c(Cn3ccnc3)c(O)c(OC)cc2nc1CSc1ccc(F)c(F)c1.
What is the InChIKey of ethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate?
The InChIKey is AWUNSHQUKDVPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O4S/c1-3-33-24(31)16-9-15-17(11-29-7-6-27-13-29)23(30)22(32-2)10-20(15)28-21(16)12-34-14-4-5-18(25)19(26)8-14/h4-10,13,30H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate?
ethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate has a molecular weight of 485.51 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-difluorophenyl)sulfanylmethyl]-6-hydroxy-5-(imidazol-1-ylmethyl)-7-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 44561199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).