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

C18H17F2N3O2S — CID 33246091

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3n2C(F)F)c1C
InChIInChI=1S/C18H17F2N3O2S/c1-9-15(11(3)24)10(2)21-16(9)14(25)8-26-18-22-12-6-4-5-7-13(12)23(18)17(19)20/h4-7,17,21H,8H2,1-3H3
InChIKeyOEGJJKDPRKWHBX-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.55
Rot. Bonds6

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

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone (PubChem CID 33246091) has the molecular formula C18H17F2N3O2S and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone
PubChem CID33246091
Molecular FormulaC18H17F2N3O2S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3n2C(F)F)c1C
InChIInChI=1S/C18H17F2N3O2S/c1-9-15(11(3)24)10(2)21-16(9)14(25)8-26-18-22-12-6-4-5-7-13(12)23(18)17(19)20/h4-7,17,21H,8H2,1-3H3
InChIKeyOEGJJKDPRKWHBX-UHFFFAOYSA-N
XLogP4.55
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24524485
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-phenylbenzimidazol-2-yl)sulfanylethanone
CID 3991478
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone
CID 7855805
1-(4-chlorophenyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone
CID 39005978
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 33245985
ethyl 2,4-dimethyl-5-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 4075099
1-(1-propan-2-ylbenzimidazol-2-yl)sulfanylpropan-2-one
CID 20770417
2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33338220
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7955040
2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16625318
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 51261747

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone (CID 33246091) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone is CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3n2C(F)F)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone?
The InChIKey is OEGJJKDPRKWHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2S/c1-9-15(11(3)24)10(2)21-16(9)14(25)8-26-18-22-12-6-4-5-7-13(12)23(18)17(19)20/h4-7,17,21H,8H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone has a molecular weight of 377.42 g/mol, XLogP of 4.55, 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-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 33246091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).