2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C21H23NO6S — CID 127031407

IUPAC2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3cccc(N4CCS(=O)(=O)CC4)c3)ccc21
InChIInChI=1S/C21H23NO6S/c23-21(24)11-16-14-28-20-12-18(4-5-19(16)20)27-13-15-2-1-3-17(10-15)22-6-8-29(25,26)9-7-22/h1-5,10,12,16H,6-9,11,13-14H2,(H,23,24)
InChIKeyCGYXDWGFPYOEIT-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.45
Rot. Bonds6

About 2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 127031407) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID127031407
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3cccc(N4CCS(=O)(=O)CC4)c3)ccc21
InChIInChI=1S/C21H23NO6S/c23-21(24)11-16-14-28-20-12-18(4-5-19(16)20)27-13-15-2-1-3-17(10-15)22-6-8-29(25,26)9-7-22/h1-5,10,12,16H,6-9,11,13-14H2,(H,23,24)
InChIKeyCGYXDWGFPYOEIT-UHFFFAOYSA-N
XLogP2.45
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 127031407) is 2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(OCc3cccc(N4CCS(=O)(=O)CC4)c3)ccc21.
What is the InChIKey of 2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is CGYXDWGFPYOEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c23-21(24)11-16-14-28-20-12-18(4-5-19(16)20)27-13-15-2-1-3-17(10-15)22-6-8-29(25,26)9-7-22/h1-5,10,12,16H,6-9,11,13-14H2,(H,23,24).
What are the key properties of 2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 417.48 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 127031407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).