ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate

C21H19NO6S — CID 9478350

IUPACethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)c1ccccc1SCC(N)=O
InChIInChI=1S/C21H19NO6S/c1-2-26-21(25)19-15(13-7-3-5-9-16(13)28-19)11-27-20(24)14-8-4-6-10-17(14)29-12-18(22)23/h3-10H,2,11-12H2,1H3,(H2,22,23)
InChIKeyNQDPHJPGNZHYEH-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.54
Rot. Bonds8

About ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 9478350) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID9478350
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Nameethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)c1ccccc1SCC(N)=O
InChIInChI=1S/C21H19NO6S/c1-2-26-21(25)19-15(13-7-3-5-9-16(13)28-19)11-27-20(24)14-8-4-6-10-17(14)29-12-18(22)23/h3-10H,2,11-12H2,1H3,(H2,22,23)
InChIKeyNQDPHJPGNZHYEH-UHFFFAOYSA-N
XLogP3.54
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[2-[(S)-methylsulfinyl]benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 11927023
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8853364
ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8509793
ethyl 3-[(5-methylfuran-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8531697
ethyl 3-[(2-chloro-4-fluorobenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560216
ethyl 3-[(5-methylthiophene-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560148
ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8535590
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
ethyl 3-[(3,5-dimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560186
ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8510356
ethyl 3-[[3-(carbamoylamino)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 30019126
ethyl 3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 41294751

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate (CID 9478350) is ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)c1ccccc1SCC(N)=O.
What is the InChIKey of ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is NQDPHJPGNZHYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-2-26-21(25)19-15(13-7-3-5-9-16(13)28-19)11-27-20(24)14-8-4-6-10-17(14)29-12-18(22)23/h3-10H,2,11-12H2,1H3,(H2,22,23).
What are the key properties of ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 9478350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).