(2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C22H16O5S — CID 7904042

IUPAC(2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESO=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)c1cccs1
InChIInChI=1S/C22H16O5S/c23-18(20-11-6-12-28-20)14-26-22(24)21-17(13-25-15-7-2-1-3-8-15)16-9-4-5-10-19(16)27-21/h1-12H,13-14H2
InChIKeyROQCINUHIOGHMP-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.11
Rot. Bonds7

About (2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7904042) has the molecular formula C22H16O5S and a molecular weight of 392.43 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7904042
Molecular FormulaC22H16O5S
Molecular Weight392.43 g/mol
Exact Mass392.07
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESO=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)c1cccs1
InChIInChI=1S/C22H16O5S/c23-18(20-11-6-12-28-20)14-26-22(24)21-17(13-25-15-7-2-1-3-8-15)16-9-4-5-10-19(16)27-21/h1-12H,13-14H2
InChIKeyROQCINUHIOGHMP-UHFFFAOYSA-N
XLogP5.11
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

cyanomethyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2644868
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2648017
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2647260
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 30423465
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 8526816
(5-methoxycarbonylfuran-2-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7903992
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7542257
(2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554562
[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 8010882
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 4783374
(2-oxo-2-thiophen-2-ylethyl) 1-benzofuran-2-carboxylate
CID 7194073
(2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate
CID 2549435

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 7904042) is (2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is O=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is ROQCINUHIOGHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5S/c23-18(20-11-6-12-28-20)14-26-22(24)21-17(13-25-15-7-2-1-3-8-15)16-9-4-5-10-19(16)27-21/h1-12H,13-14H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7904042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).