1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone

C22H25N3O4S2 — CID 46817335

IUPAC1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone
SMILESCOc1cccc(-n2ccnc2SCC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C22H25N3O4S2/c1-15-11-20(16(2)25(15)18-7-10-31(27,28)14-18)21(26)13-30-22-23-8-9-24(22)17-5-4-6-19(12-17)29-3/h4-6,8-9,11-12,18H,7,10,13-14H2,1-3H3
InChIKeyNEYNKWNZKXMYDA-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.63
Rot. Bonds7

About 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone

1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone (PubChem CID 46817335) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone
PubChem CID46817335
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone
SMILESCOc1cccc(-n2ccnc2SCC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C22H25N3O4S2/c1-15-11-20(16(2)25(15)18-7-10-31(27,28)14-18)21(26)13-30-22-23-8-9-24(22)17-5-4-6-19(12-17)29-3/h4-6,8-9,11-12,18H,7,10,13-14H2,1-3H3
InChIKeyNEYNKWNZKXMYDA-UHFFFAOYSA-N
XLogP3.63
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
CID 60589654
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 74626517
2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 92519229
2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18085169
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone
CID 25370839
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51193171
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41138225
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112777045
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 46817360
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 40987482
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026679

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone (CID 46817335) is 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone is COc1cccc(-n2ccnc2SCC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)c1.
What is the InChIKey of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone?
The InChIKey is NEYNKWNZKXMYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-15-11-20(16(2)25(15)18-7-10-31(27,28)14-18)21(26)13-30-22-23-8-9-24(22)17-5-4-6-19(12-17)29-3/h4-6,8-9,11-12,18H,7,10,13-14H2,1-3H3.
What are the key properties of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone?
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone has a molecular weight of 459.59 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 46817335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).