N-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide

C24H25NO9S — CID 91901492

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide
SMILESCOc1cc(C(=O)c2coc3ccc(OCC(=O)NC4CCS(=O)(=O)C4)cc23)cc(OC)c1OC
InChIInChI=1S/C24H25NO9S/c1-30-20-8-14(9-21(31-2)24(20)32-3)23(27)18-11-34-19-5-4-16(10-17(18)19)33-12-22(26)25-15-6-7-35(28,29)13-15/h4-5,8-11,15H,6-7,12-13H2,1-3H3,(H,25,26)
InChIKeySNFPXPMRLILMCD-UHFFFAOYSA-N
MW503.53 g/mol
LogP2.37
Rot. Bonds9

About N-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide (PubChem CID 91901492) has the molecular formula C24H25NO9S and a molecular weight of 503.53 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide
PubChem CID91901492
Molecular FormulaC24H25NO9S
Molecular Weight503.53 g/mol
Exact Mass503.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide
SMILESCOc1cc(C(=O)c2coc3ccc(OCC(=O)NC4CCS(=O)(=O)C4)cc23)cc(OC)c1OC
InChIInChI=1S/C24H25NO9S/c1-30-20-8-14(9-21(31-2)24(20)32-3)23(27)18-11-34-19-5-4-16(10-17(18)19)33-12-22(26)25-15-6-7-35(28,29)13-15/h4-5,8-11,15H,6-7,12-13H2,1-3H3,(H,25,26)
InChIKeySNFPXPMRLILMCD-UHFFFAOYSA-N
XLogP2.37
TPSA130.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide (CID 91901492) is N-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide is COc1cc(C(=O)c2coc3ccc(OCC(=O)NC4CCS(=O)(=O)C4)cc23)cc(OC)c1OC.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide?
The InChIKey is SNFPXPMRLILMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO9S/c1-30-20-8-14(9-21(31-2)24(20)32-3)23(27)18-11-34-19-5-4-16(10-17(18)19)33-12-22(26)25-15-6-7-35(28,29)13-15/h4-5,8-11,15H,6-7,12-13H2,1-3H3,(H,25,26).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide has a molecular weight of 503.53 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide is sourced from PubChem (CID 91901492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).