[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

C21H25NO7S2 — CID 37326036

IUPAC[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
SMILESCC1(C)Cc2cccc(OCC(=O)OCC(=O)c3ccc(CCNS(C)(=O)=O)s3)c2O1
InChIInChI=1S/C21H25NO7S2/c1-21(2)11-14-5-4-6-17(20(14)29-21)27-13-19(24)28-12-16(23)18-8-7-15(30-18)9-10-22-31(3,25)26/h4-8,22H,9-13H2,1-3H3
InChIKeyACPTVDQNWHLHCW-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.36
Rot. Bonds10

About [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (PubChem CID 37326036) has the molecular formula C21H25NO7S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.

Molecular Properties

Compound Name[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
PubChem CID37326036
Molecular FormulaC21H25NO7S2
Molecular Weight467.57 g/mol
Exact Mass467.11
IUPAC Name[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
SMILESCC1(C)Cc2cccc(OCC(=O)OCC(=O)c3ccc(CCNS(C)(=O)=O)s3)c2O1
InChIInChI=1S/C21H25NO7S2/c1-21(2)11-14-5-4-6-17(20(14)29-21)27-13-19(24)28-12-16(23)18-8-7-15(30-18)9-10-22-31(3,25)26/h4-8,22H,9-13H2,1-3H3
InChIKeyACPTVDQNWHLHCW-UHFFFAOYSA-N
XLogP2.36
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The IUPAC name of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (CID 37326036) is [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.
What is the SMILES notation for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The canonical SMILES for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is CC1(C)Cc2cccc(OCC(=O)OCC(=O)c3ccc(CCNS(C)(=O)=O)s3)c2O1.
What is the InChIKey of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The InChIKey is ACPTVDQNWHLHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7S2/c1-21(2)11-14-5-4-6-17(20(14)29-21)27-13-19(24)28-12-16(23)18-8-7-15(30-18)9-10-22-31(3,25)26/h4-8,22H,9-13H2,1-3H3.
What are the key properties of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate has a molecular weight of 467.57 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is sourced from PubChem (CID 37326036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).