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

C24H21NO4S — CID 141202494

IUPACN-[2-(2-hydroxy-4-methoxyphenyl)-3-methylsulfanyl-4-phenyl-1-benzofuran-5-yl]acetamide
SMILESCOc1ccc(-c2oc3ccc(NC(C)=O)c(-c4ccccc4)c3c2SC)c(O)c1
InChIInChI=1S/C24H21NO4S/c1-14(26)25-18-11-12-20-22(21(18)15-7-5-4-6-8-15)24(30-3)23(29-20)17-10-9-16(28-2)13-19(17)27/h4-13,27H,1-3H3,(H,25,26)
InChIKeyDRZSDFPBBULNAV-UHFFFAOYSA-N
MW419.50 g/mol
LogP6.16
Rot. Bonds5

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

N-[2-(2-hydroxy-4-methoxyphenyl)-3-methylsulfanyl-4-phenyl-1-benzofuran-5-yl]acetamide (PubChem CID 141202494) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[2-(2-hydroxy-4-methoxyphenyl)-3-methylsulfanyl-4-phenyl-1-benzofuran-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-hydroxy-4-methoxyphenyl)-3-methylsulfanyl-4-phenyl-1-benzofuran-5-yl]acetamide
PubChem CID141202494
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC NameN-[2-(2-hydroxy-4-methoxyphenyl)-3-methylsulfanyl-4-phenyl-1-benzofuran-5-yl]acetamide
SMILESCOc1ccc(-c2oc3ccc(NC(C)=O)c(-c4ccccc4)c3c2SC)c(O)c1
InChIInChI=1S/C24H21NO4S/c1-14(26)25-18-11-12-20-22(21(18)15-7-5-4-6-8-15)24(30-3)23(29-20)17-10-9-16(28-2)13-19(17)27/h4-13,27H,1-3H3,(H,25,26)
InChIKeyDRZSDFPBBULNAV-UHFFFAOYSA-N
XLogP6.16
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxy-4-methoxyphenyl)-3-methylsulfanyl-4-phenyl-1-benzofuran-5-yl]acetamide?
The IUPAC name of N-[2-(2-hydroxy-4-methoxyphenyl)-3-methylsulfanyl-4-phenyl-1-benzofuran-5-yl]acetamide (CID 141202494) is N-[2-(2-hydroxy-4-methoxyphenyl)-3-methylsulfanyl-4-phenyl-1-benzofuran-5-yl]acetamide.
What is the SMILES notation for N-[2-(2-hydroxy-4-methoxyphenyl)-3-methylsulfanyl-4-phenyl-1-benzofuran-5-yl]acetamide?
The canonical SMILES for N-[2-(2-hydroxy-4-methoxyphenyl)-3-methylsulfanyl-4-phenyl-1-benzofuran-5-yl]acetamide is COc1ccc(-c2oc3ccc(NC(C)=O)c(-c4ccccc4)c3c2SC)c(O)c1.
What is the InChIKey of N-[2-(2-hydroxy-4-methoxyphenyl)-3-methylsulfanyl-4-phenyl-1-benzofuran-5-yl]acetamide?
The InChIKey is DRZSDFPBBULNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-14(26)25-18-11-12-20-22(21(18)15-7-5-4-6-8-15)24(30-3)23(29-20)17-10-9-16(28-2)13-19(17)27/h4-13,27H,1-3H3,(H,25,26).
What are the key properties of N-[2-(2-hydroxy-4-methoxyphenyl)-3-methylsulfanyl-4-phenyl-1-benzofuran-5-yl]acetamide?
N-[2-(2-hydroxy-4-methoxyphenyl)-3-methylsulfanyl-4-phenyl-1-benzofuran-5-yl]acetamide has a molecular weight of 419.50 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxy-4-methoxyphenyl)-3-methylsulfanyl-4-phenyl-1-benzofuran-5-yl]acetamide is sourced from PubChem (CID 141202494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).