(3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

C19H18N2O5S — CID 29486941

IUPAC(3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCCOC(=O)c1ccoc1COC(=O)c1cnc(SC)n1-c1ccccc1
InChIInChI=1S/C19H18N2O5S/c1-3-24-17(22)14-9-10-25-16(14)12-26-18(23)15-11-20-19(27-2)21(15)13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3
InChIKeyJDQOSRHQAOPIAI-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.72
Rot. Bonds7

About (3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

(3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (PubChem CID 29486941) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name(3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
PubChem CID29486941
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCCOC(=O)c1ccoc1COC(=O)c1cnc(SC)n1-c1ccccc1
InChIInChI=1S/C19H18N2O5S/c1-3-24-17(22)14-9-10-25-16(14)12-26-18(23)15-11-20-19(27-2)21(15)13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3
InChIKeyJDQOSRHQAOPIAI-UHFFFAOYSA-N
XLogP3.72
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-Acetylphenoxy)ethyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16513010
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085637
[2-(5-Fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18145034
Methyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 30001575
[2-(2,5-Dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 32799859
Methyl 5-[[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34485093
(5-Methoxycarbonyl-4-methylfuran-2-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 40043311
[2-(5-Fluoro-2-methoxyphenyl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 41899852
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42985787
[1-(Furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 45655755
[2-[Furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 45655812
3-(4-fluorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]-2-methylsulfanylimidazole-4-carboxamide
CID 55491098

Frequently Asked Questions

What is the IUPAC name of (3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The IUPAC name of (3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (CID 29486941) is (3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for (3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The canonical SMILES for (3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is CCOC(=O)c1ccoc1COC(=O)c1cnc(SC)n1-c1ccccc1.
What is the InChIKey of (3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The InChIKey is JDQOSRHQAOPIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-3-24-17(22)14-9-10-25-16(14)12-26-18(23)15-11-20-19(27-2)21(15)13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3.
What are the key properties of (3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
(3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 29486941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).