N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide

C23H23N3OS — CID 52727964

IUPACN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
SMILESCc1ccccc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H23N3OS/c1-16-9-7-8-12-21(16)28-15-22(27)25-23-20(13-24)17(2)18(3)26(23)14-19-10-5-4-6-11-19/h4-12H,14-15H2,1-3H3,(H,25,27)
InChIKeyZZAYESIBOVWEND-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.06
Rot. Bonds6

About N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide (PubChem CID 52727964) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
PubChem CID52727964
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
SMILESCc1ccccc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H23N3OS/c1-16-9-7-8-12-21(16)28-15-22(27)25-23-20(13-24)17(2)18(3)26(23)14-19-10-5-4-6-11-19/h4-12H,14-15H2,1-3H3,(H,25,27)
InChIKeyZZAYESIBOVWEND-UHFFFAOYSA-N
XLogP5.06
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-anilino-N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)acetamide
CID 18286150
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 24521775
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 27265237
2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
CID 9459463
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(N-methylanilino)acetamide
CID 9250327
3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 24521814
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[1-(2-chlorophenyl)ethylamino]acetamide
CID 46646930
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 9248261
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24521659
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ylacetamide
CID 9275787
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27269875
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide?
The IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide (CID 52727964) is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide is Cc1ccccc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1.
What is the InChIKey of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide?
The InChIKey is ZZAYESIBOVWEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-16-9-7-8-12-21(16)28-15-22(27)25-23-20(13-24)17(2)18(3)26(23)14-19-10-5-4-6-11-19/h4-12H,14-15H2,1-3H3,(H,25,27).
What are the key properties of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide?
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide has a molecular weight of 389.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 52727964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).