N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide

C25H23NO4S — CID 24947585

IUPACN-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide
SMILESCOc1cc(-c2oc3ccc(CC(=O)NCc4ccccc4)cc3c2SC)ccc1O
InChIInChI=1S/C25H23NO4S/c1-29-22-14-18(9-10-20(22)27)24-25(31-2)19-12-17(8-11-21(19)30-24)13-23(28)26-15-16-6-4-3-5-7-16/h3-12,14,27H,13,15H2,1-2H3,(H,26,28)
InChIKeyHCUOSIWZLPJUCZ-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.39
Rot. Bonds7

About N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide

N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide (PubChem CID 24947585) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide
PubChem CID24947585
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC NameN-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide
SMILESCOc1cc(-c2oc3ccc(CC(=O)NCc4ccccc4)cc3c2SC)ccc1O
InChIInChI=1S/C25H23NO4S/c1-29-22-14-18(9-10-20(22)27)24-25(31-2)19-12-17(8-11-21(19)30-24)13-23(28)26-15-16-6-4-3-5-7-16/h3-12,14,27H,13,15H2,1-2H3,(H,26,28)
InChIKeyHCUOSIWZLPJUCZ-UHFFFAOYSA-N
XLogP5.39
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetate
CID 24946848
N-[(3,4-dihydroxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 10063540
2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid
CID 91430647
2-(3,4-dimethoxyphenyl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46464992
2-methoxy-4-(3-methyl-5-prop-2-enyl-1-benzofuran-2-yl)phenol
CID 172883297
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
2-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 113199047
2-(2-amino-4,5-dimethoxyphenyl)-N-benzylacetamide
CID 154144310
N-benzyl-2-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)benzamide
CID 51039429
N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 137063527
2-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]acetamide
CID 110784312
(Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 155322588

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide?
The IUPAC name of N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide (CID 24947585) is N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide?
The canonical SMILES for N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide is COc1cc(-c2oc3ccc(CC(=O)NCc4ccccc4)cc3c2SC)ccc1O.
What is the InChIKey of N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide?
The InChIKey is HCUOSIWZLPJUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-29-22-14-18(9-10-20(22)27)24-25(31-2)19-12-17(8-11-21(19)30-24)13-23(28)26-15-16-6-4-3-5-7-16/h3-12,14,27H,13,15H2,1-2H3,(H,26,28).
What are the key properties of N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide?
N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide has a molecular weight of 433.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide is sourced from PubChem (CID 24947585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).