1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone

C23H21N3O2S — CID 3991478

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3n2-c2ccccc2)c1C
InChIInChI=1S/C23H21N3O2S/c1-14-21(16(3)27)15(2)24-22(14)20(28)13-29-23-25-18-11-7-8-12-19(18)26(23)17-9-5-4-6-10-17/h4-12,24H,13H2,1-3H3
InChIKeyYOJPGVZCLCOQBD-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.15
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 3991478) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone
PubChem CID3991478
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3n2-c2ccccc2)c1C
InChIInChI=1S/C23H21N3O2S/c1-14-21(16(3)27)15(2)24-22(14)20(28)13-29-23-25-18-11-7-8-12-19(18)26(23)17-9-5-4-6-10-17/h4-12,24H,13H2,1-3H3
InChIKeyYOJPGVZCLCOQBD-UHFFFAOYSA-N
XLogP5.15
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone
CID 7855805
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
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
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
ethyl 5-[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24524485
ethyl 2,4-dimethyl-5-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 4075099
ethyl 2,4-dimethyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3670675
ethyl 5-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5015351
2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33338220
2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one
CID 56827407

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone (CID 3991478) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone is CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3n2-c2ccccc2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone?
The InChIKey is YOJPGVZCLCOQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-14-21(16(3)27)15(2)24-22(14)20(28)13-29-23-25-18-11-7-8-12-19(18)26(23)17-9-5-4-6-10-17/h4-12,24H,13H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 403.51 g/mol, XLogP of 5.15, 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-phenylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 3991478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).