[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C18H16FN3O4S — CID 18085637

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)NCc2ccco2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O4S/c1-27-18-21-10-15(22(18)13-6-4-12(19)5-7-13)17(24)26-11-16(23)20-9-14-3-2-8-25-14/h2-8,10H,9,11H2,1H3,(H,20,23)
InChIKeyBLLRCTFAOAWLPC-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.80
Rot. Bonds7

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 18085637) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID18085637
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)NCc2ccco2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O4S/c1-27-18-21-10-15(22(18)13-6-4-12(19)5-7-13)17(24)26-11-16(23)20-9-14-3-2-8-25-14/h2-8,10H,9,11H2,1H3,(H,20,23)
InChIKeyBLLRCTFAOAWLPC-UHFFFAOYSA-N
XLogP2.80
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 18085637) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is CSc1ncc(C(=O)OCC(=O)NCc2ccco2)n1-c1ccc(F)cc1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is BLLRCTFAOAWLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-27-18-21-10-15(22(18)13-6-4-12(19)5-7-13)17(24)26-11-16(23)20-9-14-3-2-8-25-14/h2-8,10H,9,11H2,1H3,(H,20,23).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 18085637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).