[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate

C22H22O5S — CID 55312311

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
SMILESCSc1ccc(C(=O)COC(=O)c2oc3ccccc3c2COC(C)C)cc1
InChIInChI=1S/C22H22O5S/c1-14(2)25-12-18-17-6-4-5-7-20(17)27-21(18)22(24)26-13-19(23)15-8-10-16(28-3)11-9-15/h4-11,14H,12-13H2,1-3H3
InChIKeyNNHVLDKFERNCLB-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.12
Rot. Bonds8

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 55312311) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
PubChem CID55312311
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
SMILESCSc1ccc(C(=O)COC(=O)c2oc3ccccc3c2COC(C)C)cc1
InChIInChI=1S/C22H22O5S/c1-14(2)25-12-18-17-6-4-5-7-20(17)27-21(18)22(24)26-13-19(23)15-8-10-16(28-3)11-9-15/h4-11,14H,12-13H2,1-3H3
InChIKeyNNHVLDKFERNCLB-UHFFFAOYSA-N
XLogP5.12
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7961098
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 6158280
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312518
[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 7809400
(3-nitrophenyl)methyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312482
dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 2570698
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2647260
N-(3-hydroxybutyl)-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 111433556
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55502690
N-(3-hydroxy-4-methylpentyl)-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 111461048
[2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550963
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 55312521

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate (CID 55312311) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate is CSc1ccc(C(=O)COC(=O)c2oc3ccccc3c2COC(C)C)cc1.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is NNHVLDKFERNCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5S/c1-14(2)25-12-18-17-6-4-5-7-20(17)27-21(18)22(24)26-13-19(23)15-8-10-16(28-3)11-9-15/h4-11,14H,12-13H2,1-3H3.
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55312311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).