1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone

C18H19N3OS — CID 18075702

IUPAC1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nccn2C)c(C)n1-c1ccccc1
InChIInChI=1S/C18H19N3OS/c1-13-11-16(14(2)21(13)15-7-5-4-6-8-15)17(22)12-23-18-19-9-10-20(18)3/h4-11H,12H2,1-3H3
InChIKeyDUOLFVCBWRBQPI-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.80
Rot. Bonds5

About 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone (PubChem CID 18075702) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
PubChem CID18075702
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nccn2C)c(C)n1-c1ccccc1
InChIInChI=1S/C18H19N3OS/c1-13-11-16(14(2)21(13)15-7-5-4-6-8-15)17(22)12-23-18-19-9-10-20(18)3/h4-11H,12H2,1-3H3
InChIKeyDUOLFVCBWRBQPI-UHFFFAOYSA-N
XLogP3.80
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2551971
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656714
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 46758583
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3929310
methyl 4-[3-[2-(1-ethylimidazol-2-yl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 25416181
1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3904300
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 1183992
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 40529408
2-(1-methylimidazol-2-yl)sulfanyl-1-(1-methylindol-3-yl)ethanone
CID 110656771
2-(1-methylimidazol-2-yl)sulfanyl-1-(1-phenylpyrazol-4-yl)ethanone
CID 75464250
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 3538467
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone (CID 18075702) is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nccn2C)c(C)n1-c1ccccc1.
What is the InChIKey of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
The InChIKey is DUOLFVCBWRBQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-13-11-16(14(2)21(13)15-7-5-4-6-8-15)17(22)12-23-18-19-9-10-20(18)3/h4-11H,12H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone?
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone has a molecular weight of 325.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-methylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 18075702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).