2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate

C29H34O10S2 — CID 54205343

IUPAC2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CCSC)c(CO)oc12.CSCCc1c(CO)oc2c(OCC(=O)O)cccc12
InChIInChI=1S/C15H18O5S.C14H16O5S/c1-18-14(17)9-19-12-5-3-4-11-10(6-7-21-2)13(8-16)20-15(11)12;1-20-6-5-9-10-3-2-4-11(18-8-13(16)17)14(10)19-12(9)7-15/h3-5,16H,6-9H2,1-2H3;2-4,15H,5-8H2,1H3,(H,16,17)
InChIKeyPSCPBZUTKXJPRE-UHFFFAOYSA-N
MW606.72 g/mol
LogP4.68
Rot. Bonds14

About 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate

2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate (PubChem CID 54205343) has the molecular formula C29H34O10S2 and a molecular weight of 606.72 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate
PubChem CID54205343
Molecular FormulaC29H34O10S2
Molecular Weight606.72 g/mol
Exact Mass606.16
IUPAC Name2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CCSC)c(CO)oc12.CSCCc1c(CO)oc2c(OCC(=O)O)cccc12
InChIInChI=1S/C15H18O5S.C14H16O5S/c1-18-14(17)9-19-12-5-3-4-11-10(6-7-21-2)13(8-16)20-15(11)12;1-20-6-5-9-10-3-2-4-11(18-8-13(16)17)14(10)19-12(9)7-15/h3-5,16H,6-9H2,1-2H3;2-4,15H,5-8H2,1H3,(H,16,17)
InChIKeyPSCPBZUTKXJPRE-UHFFFAOYSA-N
XLogP4.68
TPSA148.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate with MolForge

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Related Compounds

2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 11374965
2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 91562799
2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351575
methyl 2-[[3-(2-hydroxyethyl)-2-[(E)-prop-1-enyl]-1-benzofuran-7-yl]oxy]acetate
CID 11266259
actinium;[7-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-yl]methylazanide
CID 20708391
2-[[3-(acetamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351746
actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide
CID 20708348
methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 20708432
2-[[3-[2-(benzenesulfonamido)ethyl]-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351711
3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 159699992
methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate
CID 15463513
2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351708

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate?
The IUPAC name of 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate (CID 54205343) is 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate.
What is the SMILES notation for 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate?
The canonical SMILES for 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate is COC(=O)COc1cccc2c(CCSC)c(CO)oc12.CSCCc1c(CO)oc2c(OCC(=O)O)cccc12.
What is the InChIKey of 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate?
The InChIKey is PSCPBZUTKXJPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S.C14H16O5S/c1-18-14(17)9-19-12-5-3-4-11-10(6-7-21-2)13(8-16)20-15(11)12;1-20-6-5-9-10-3-2-4-11(18-8-13(16)17)14(10)19-12(9)7-15/h3-5,16H,6-9H2,1-2H3;2-4,15H,5-8H2,1H3,(H,16,17).
What are the key properties of 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate?
2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate has a molecular weight of 606.72 g/mol, XLogP of 4.68, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate is sourced from PubChem (CID 54205343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).