3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid

C26H25NO3S — CID 167174178

IUPAC3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid
SMILESCc1ccccc1CN(CCc1ccccc1)Sc1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C26H25NO3S/c1-18-8-6-7-11-21(18)17-27(15-14-20-9-4-3-5-10-20)31-22-12-13-24-23(16-22)19(2)25(30-24)26(28)29/h3-13,16H,14-15,17H2,1-2H3,(H,28,29)
InChIKeyVFYRQLBEDXXNCF-UHFFFAOYSA-N
MW431.56 g/mol
LogP6.50
Rot. Bonds8

About 3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid

3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid (PubChem CID 167174178) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid
PubChem CID167174178
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid
SMILESCc1ccccc1CN(CCc1ccccc1)Sc1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C26H25NO3S/c1-18-8-6-7-11-21(18)17-27(15-14-20-9-4-3-5-10-20)31-22-12-13-24-23(16-22)19(2)25(30-24)26(28)29/h3-13,16H,14-15,17H2,1-2H3,(H,28,29)
InChIKeyVFYRQLBEDXXNCF-UHFFFAOYSA-N
XLogP6.50
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid (CID 167174178) is 3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid is Cc1ccccc1CN(CCc1ccccc1)Sc1ccc2oc(C(=O)O)c(C)c2c1.
What is the InChIKey of 3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid?
The InChIKey is VFYRQLBEDXXNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-18-8-6-7-11-21(18)17-27(15-14-20-9-4-3-5-10-20)31-22-12-13-24-23(16-22)19(2)25(30-24)26(28)29/h3-13,16H,14-15,17H2,1-2H3,(H,28,29).
What are the key properties of 3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid?
3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid has a molecular weight of 431.56 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-methylphenyl)methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167174178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).