2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate

C26H23O4S- — CID 18351565

IUPAC2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
SMILESCc1oc2c(OCC(=O)[O-])cccc2c1CCSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24O4S/c1-18-21(22-13-8-14-23(25(22)30-18)29-17-24(27)28)15-16-31-26(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,26H,15-17H2,1H3,(H,27,28)/p-1
InChIKeyICACWRAIKRPDLX-UHFFFAOYSA-M
MW431.53 g/mol
LogP4.94
Rot. Bonds9

About 2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate

2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate (PubChem CID 18351565) has the molecular formula C26H23O4S- and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate.

Molecular Properties

Compound Name2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
PubChem CID18351565
Molecular FormulaC26H23O4S-
Molecular Weight431.53 g/mol
Exact Mass431.13
IUPAC Name2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
SMILESCc1oc2c(OCC(=O)[O-])cccc2c1CCSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24O4S/c1-18-21(22-13-8-14-23(25(22)30-18)29-17-24(27)28)15-16-31-26(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,26H,15-17H2,1H3,(H,27,28)/p-1
InChIKeyICACWRAIKRPDLX-UHFFFAOYSA-M
XLogP4.94
TPSA62.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate with MolForge

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Related Compounds

2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 15908545
methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate
CID 11190054
2-[[3-[2-(benzenesulfonamido)ethyl]-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351711
2-[[3-(acetamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351746
methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 20708432
2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15908561
actinium;[7-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-yl]methylazanide
CID 20708391
2-[[2-(2-acetyloxyethyl)-3-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetate
CID 18351809
2-[[3-(2-hydroxyethyl)-2-prop-2-enyl-1-benzofuran-7-yl]oxy]acetate
CID 18351638
2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate
CID 18351568
3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 91305588
2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 11374965

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
The IUPAC name of 2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate (CID 18351565) is 2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate.
What is the SMILES notation for 2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
The canonical SMILES for 2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate is Cc1oc2c(OCC(=O)[O-])cccc2c1CCSC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
The InChIKey is ICACWRAIKRPDLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24O4S/c1-18-21(22-13-8-14-23(25(22)30-18)29-17-24(27)28)15-16-31-26(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,26H,15-17H2,1H3,(H,27,28)/p-1.
What are the key properties of 2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate has a molecular weight of 431.53 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate is sourced from PubChem (CID 18351565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).