methyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C24H24FN3O5S — CID 135272678

IUPACmethyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(C3=NC(C4CS(=O)(=O)C4)N=C3)c(Oc3ccc(F)cc3)c2CC[C@@H]1C
InChIInChI=1S/C24H24FN3O5S/c1-14-3-8-19-21(28(14)24(29)32-2)10-9-18(22(19)33-17-6-4-16(25)5-7-17)20-11-26-23(27-20)15-12-34(30,31)13-15/h4-7,9-11,14-15,23H,3,8,12-13H2,1-2H3/t14-,23?/m0/s1
InChIKeyXWBXSQVXANCHCX-JRQMZCAUSA-N
MW485.54 g/mol
LogP3.77
Rot. Bonds4

About methyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 135272678) has the molecular formula C24H24FN3O5S and a molecular weight of 485.54 g/mol. Its IUPAC name is methyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID135272678
Molecular FormulaC24H24FN3O5S
Molecular Weight485.54 g/mol
Exact Mass485.14
IUPAC Namemethyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(C3=NC(C4CS(=O)(=O)C4)N=C3)c(Oc3ccc(F)cc3)c2CC[C@@H]1C
InChIInChI=1S/C24H24FN3O5S/c1-14-3-8-19-21(28(14)24(29)32-2)10-9-18(22(19)33-17-6-4-16(25)5-7-17)20-11-26-23(27-20)15-12-34(30,31)13-15/h4-7,9-11,14-15,23H,3,8,12-13H2,1-2H3/t14-,23?/m0/s1
InChIKeyXWBXSQVXANCHCX-JRQMZCAUSA-N
XLogP3.77
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 135272678) is methyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(C3=NC(C4CS(=O)(=O)C4)N=C3)c(Oc3ccc(F)cc3)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is XWBXSQVXANCHCX-JRQMZCAUSA-N. The full InChI is InChI=1S/C24H24FN3O5S/c1-14-3-8-19-21(28(14)24(29)32-2)10-9-18(22(19)33-17-6-4-16(25)5-7-17)20-11-26-23(27-20)15-12-34(30,31)13-15/h4-7,9-11,14-15,23H,3,8,12-13H2,1-2H3/t14-,23?/m0/s1.
What are the key properties of methyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[2-(1,1-dioxothietan-3-yl)-2H-imidazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 135272678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).