1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone

C24H23N3O2S — CID 7855805

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3n2-c2ccc(C)cc2)c1C
InChIInChI=1S/C24H23N3O2S/c1-14-9-11-18(12-10-14)27-20-8-6-5-7-19(20)26-24(27)30-13-21(29)23-15(2)22(17(4)28)16(3)25-23/h5-12,25H,13H2,1-4H3
InChIKeyXLLGCDBPWIVFDU-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.46
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone (PubChem CID 7855805) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone
PubChem CID7855805
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3n2-c2ccc(C)cc2)c1C
InChIInChI=1S/C24H23N3O2S/c1-14-9-11-18(12-10-14)27-20-8-6-5-7-19(20)26-24(27)30-13-21(29)23-15(2)22(17(4)28)16(3)25-23/h5-12,25H,13H2,1-4H3
InChIKeyXLLGCDBPWIVFDU-UHFFFAOYSA-N
XLogP5.46
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone
CID 3991478
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone
CID 4810563
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone
CID 33246091
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2091519
2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7855833
ethyl 5-[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24524485
N-(2-hydroxyphenyl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 155969389
N-(2,3-dimethylphenyl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 7855874
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3938343
ethyl 5-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5015351
ethyl 2,4-dimethyl-5-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 4075099
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16515179

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone (CID 7855805) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone is CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3n2-c2ccc(C)cc2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone?
The InChIKey is XLLGCDBPWIVFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-14-9-11-18(12-10-14)27-20-8-6-5-7-19(20)26-24(27)30-13-21(29)23-15(2)22(17(4)28)16(3)25-23/h5-12,25H,13H2,1-4H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone has a molecular weight of 417.53 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 7855805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).