2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide

C30H29NO5S — CID 143192327

IUPAC2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide
SMILESC=S(=O)(c1ccc(C)cc1)c1ccc(C)c(NC(=O)c2cc(CCc3ccccc3)c(O)c(O)c2O)c1
InChIInChI=1S/C30H29NO5S/c1-19-9-14-23(15-10-19)37(3,36)24-16-11-20(2)26(18-24)31-30(35)25-17-22(27(32)29(34)28(25)33)13-12-21-7-5-4-6-8-21/h4-11,14-18,32-34H,3,12-13H2,1-2H3,(H,31,35)
InChIKeyKTHRJTHYVMBHHS-UHFFFAOYSA-N
MW515.63 g/mol
LogP5.59
Rot. Bonds7

About 2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide

2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide (PubChem CID 143192327) has the molecular formula C30H29NO5S and a molecular weight of 515.63 g/mol. Its IUPAC name is 2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide
PubChem CID143192327
Molecular FormulaC30H29NO5S
Molecular Weight515.63 g/mol
Exact Mass515.18
IUPAC Name2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide
SMILESC=S(=O)(c1ccc(C)cc1)c1ccc(C)c(NC(=O)c2cc(CCc3ccccc3)c(O)c(O)c2O)c1
InChIInChI=1S/C30H29NO5S/c1-19-9-14-23(15-10-19)37(3,36)24-16-11-20(2)26(18-24)31-30(35)25-17-22(27(32)29(34)28(25)33)13-12-21-7-5-4-6-8-21/h4-11,14-18,32-34H,3,12-13H2,1-2H3,(H,31,35)
InChIKeyKTHRJTHYVMBHHS-UHFFFAOYSA-N
XLogP5.59
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)-2-(2-phenylethyl)benzamide
CID 19167579
2-hydroxy-N-(2-methyl-5-sulfamoylphenyl)benzamide
CID 61129726
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-phenylacetamide
CID 7689071
5-[2-(4-tert-butylphenyl)ethyl]-N-[2-chloro-3-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide
CID 140502586
5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide
CID 58626283
N-(2,5-dimethylphenyl)-2-(2-phenylethoxy)benzamide
CID 19628089
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1141990
N-(2,5-dimethylphenyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide
CID 109121554
N-[2-methyl-5-(methylsulfamoyl)phenyl]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 100790047
2-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]benzoic acid
CID 2813889
N-(2,5-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 26909371
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-5-(methylsulfamoyl)phenyl]acetamide
CID 100789963

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide?
The IUPAC name of 2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide (CID 143192327) is 2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide.
What is the SMILES notation for 2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide?
The canonical SMILES for 2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide is C=S(=O)(c1ccc(C)cc1)c1ccc(C)c(NC(=O)c2cc(CCc3ccccc3)c(O)c(O)c2O)c1.
What is the InChIKey of 2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide?
The InChIKey is KTHRJTHYVMBHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO5S/c1-19-9-14-23(15-10-19)37(3,36)24-16-11-20(2)26(18-24)31-30(35)25-17-22(27(32)29(34)28(25)33)13-12-21-7-5-4-6-8-21/h4-11,14-18,32-34H,3,12-13H2,1-2H3,(H,31,35).
What are the key properties of 2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide?
2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide has a molecular weight of 515.63 g/mol, XLogP of 5.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-N-[2-methyl-5-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenyl]-5-(2-phenylethyl)benzamide is sourced from PubChem (CID 143192327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).