N-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide

C22H22N2O2S — CID 2086773

IUPACN-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C22H22N2O2S/c1-15-13-21(16(2)24(15)19-7-5-4-6-8-19)22(26)14-27-20-11-9-18(10-12-20)23-17(3)25/h4-13H,14H2,1-3H3,(H,23,25)
InChIKeyGGANWJAAWUFWNR-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.03
Rot. Bonds6

About N-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide

N-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 2086773) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID2086773
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC NameN-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C22H22N2O2S/c1-15-13-21(16(2)24(15)19-7-5-4-6-8-19)22(26)14-27-20-11-9-18(10-12-20)23-17(3)25/h4-13H,14H2,1-3H3,(H,23,25)
InChIKeyGGANWJAAWUFWNR-UHFFFAOYSA-N
XLogP5.03
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolecarboxamide
CID 2742292
N-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2102349
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl)-1H-pyrrole-3-carboxylic acid (4-sulfamoyl-phenyl)-amide
CID 59807726
N-[4-[[2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]phenyl]acetamide
CID 2080432
N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2111906
2,5-Dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide
CID 2123826
2,5-dimethyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide
CID 2368804
N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 2423353
3-(3-acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)-N-(thien-2-ylmethyl)propanamide
CID 3241329
N-[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 4876177
2,5-dimethyl-N-(2-phenylsulfanylethyl)-1-propan-2-ylpyrrole-3-carboxamide
CID 17483813
4-amino-2-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135401246

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide (CID 2086773) is N-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1.
What is the InChIKey of N-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is GGANWJAAWUFWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15-13-21(16(2)24(15)19-7-5-4-6-8-19)22(26)14-27-20-11-9-18(10-12-20)23-17(3)25/h4-13H,14H2,1-3H3,(H,23,25).
What are the key properties of N-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
N-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 378.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 2086773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).