N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide

C22H17NO5S — CID 4899910

IUPACN-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
SMILESCOc1ccc(NC(=O)COc2ccc3c(c2)OC(=Cc2cccs2)C3=O)cc1
InChIInChI=1S/C22H17NO5S/c1-26-15-6-4-14(5-7-15)23-21(24)13-27-16-8-9-18-19(11-16)28-20(22(18)25)12-17-3-2-10-29-17/h2-12H,13H2,1H3,(H,23,24)
InChIKeyGDZKYCGJQNJBGD-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.39
Rot. Bonds6

About N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide

N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide (PubChem CID 4899910) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
PubChem CID4899910
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC NameN-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
SMILESCOc1ccc(NC(=O)COc2ccc3c(c2)OC(=Cc2cccs2)C3=O)cc1
InChIInChI=1S/C22H17NO5S/c1-26-15-6-4-14(5-7-15)23-21(24)13-27-16-8-9-18-19(11-16)28-20(22(18)25)12-17-3-2-10-29-17/h2-12H,13H2,1H3,(H,23,24)
InChIKeyGDZKYCGJQNJBGD-UHFFFAOYSA-N
XLogP4.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
CID 5266418
ethyl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6316307
propan-2-yl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6317600
N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
CID 97263072
2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide
CID 4901998
(2S)-2-[[2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]-2-phenylacetic acid
CID 92946923
methyl 2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]propanoate
CID 4299928
methyl (2R)-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]propanoate
CID 2003927
2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740
[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate
CID 6315105
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 4906128
N-(2,4-dimethoxyphenyl)-2-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 4908567

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide (CID 4899910) is N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide is COc1ccc(NC(=O)COc2ccc3c(c2)OC(=Cc2cccs2)C3=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide?
The InChIKey is GDZKYCGJQNJBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S/c1-26-15-6-4-14(5-7-15)23-21(24)13-27-16-8-9-18-19(11-16)28-20(22(18)25)12-17-3-2-10-29-17/h2-12H,13H2,1H3,(H,23,24).
What are the key properties of N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide?
N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide has a molecular weight of 407.45 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide is sourced from PubChem (CID 4899910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).