2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone

C24H27N3O2S — CID 46700042

IUPAC2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(C2CCCN2C(=O)CSc2nccn2-c2cccc(C)c2C)c1
InChIInChI=1S/C24H27N3O2S/c1-17-7-4-10-21(18(17)2)27-14-12-25-24(27)30-16-23(28)26-13-6-11-22(26)19-8-5-9-20(15-19)29-3/h4-5,7-10,12,14-15,22H,6,11,13,16H2,1-3H3
InChIKeyXAPNALACXOTUNA-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.95
Rot. Bonds6

About 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone

2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 46700042) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID46700042
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(C2CCCN2C(=O)CSc2nccn2-c2cccc(C)c2C)c1
InChIInChI=1S/C24H27N3O2S/c1-17-7-4-10-21(18(17)2)27-14-12-25-24(27)30-16-23(28)26-13-6-11-22(26)19-8-5-9-20(15-19)29-3/h4-5,7-10,12,14-15,22H,6,11,13,16H2,1-3H3
InChIKeyXAPNALACXOTUNA-UHFFFAOYSA-N
XLogP4.95
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 24668702
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 70768855
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 43033070
methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42918704
1-(2-ethylpiperidin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 46677149
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
1-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 96576899
1-[2-[2-(3-methoxyphenyl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 118781505
N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 51318560
1-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-phenylpiperidine-3-carboxamide
CID 46662453
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17430108

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 46700042) is 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone is COc1cccc(C2CCCN2C(=O)CSc2nccn2-c2cccc(C)c2C)c1.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is XAPNALACXOTUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-17-7-4-10-21(18(17)2)27-14-12-25-24(27)30-16-23(28)26-13-6-11-22(26)19-8-5-9-20(15-19)29-3/h4-5,7-10,12,14-15,22H,6,11,13,16H2,1-3H3.
What are the key properties of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 421.57 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46700042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).