2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide

C22H22N2O2S — CID 53124303

IUPAC2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide
SMILESCSc1cccc(NC(=O)C(=O)c2cccn2Cc2ccc(C)c(C)c2)c1
InChIInChI=1S/C22H22N2O2S/c1-15-9-10-17(12-16(15)2)14-24-11-5-8-20(24)21(25)22(26)23-18-6-4-7-19(13-18)27-3/h4-13H,14H2,1-3H3,(H,23,26)
InChIKeyPWIUXQUWRCOLBC-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.70
Rot. Bonds6

About 2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide

2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide (PubChem CID 53124303) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide
PubChem CID53124303
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide
SMILESCSc1cccc(NC(=O)C(=O)c2cccn2Cc2ccc(C)c(C)c2)c1
InChIInChI=1S/C22H22N2O2S/c1-15-9-10-17(12-16(15)2)14-24-11-5-8-20(24)21(25)22(26)23-18-6-4-7-19(13-18)27-3/h4-13H,14H2,1-3H3,(H,23,26)
InChIKeyPWIUXQUWRCOLBC-UHFFFAOYSA-N
XLogP4.70
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide
CID 53124248
N-(3,4-dimethoxyphenyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide
CID 53124061
N-(3-chloro-4-fluorophenyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide
CID 53124133
N-(2,5-dimethylphenyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide
CID 53124108
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904878
N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline
CID 43757314
N-(2-hydroxyethyl)-N'-(3-methylsulfanylphenyl)oxamide
CID 44997522
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667
2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-N-naphthalen-1-yl-2-oxoacetamide
CID 53124150
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
N-(3-acetamidophenyl)-1-benzylpyrrole-2-carboxamide
CID 134022751
2-(4-methylphenyl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 738709

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide?
The IUPAC name of 2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide (CID 53124303) is 2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide is CSc1cccc(NC(=O)C(=O)c2cccn2Cc2ccc(C)c(C)c2)c1.
What is the InChIKey of 2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide?
The InChIKey is PWIUXQUWRCOLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15-9-10-17(12-16(15)2)14-24-11-5-8-20(24)21(25)22(26)23-18-6-4-7-19(13-18)27-3/h4-13H,14H2,1-3H3,(H,23,26).
What are the key properties of 2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide?
2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide has a molecular weight of 378.50 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-N-(3-methylsulfanylphenyl)-2-oxoacetamide is sourced from PubChem (CID 53124303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).