1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H26N4O3S — CID 2089361

IUPAC1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-n1cnnc1SCC(=O)c1cc(C)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C22H26N4O3S/c1-15-11-18(16(2)25(15)12-17-7-6-10-29-17)20(27)13-30-22-24-23-14-26(22)19-8-4-5-9-21(19)28-3/h4-5,8-9,11,14,17H,6-7,10,12-13H2,1-3H3/t17-/m0/s1
InChIKeyRTOYOQCWIJAASL-KRWDZBQOSA-N
MW426.54 g/mol
LogP3.85
Rot. Bonds8

About 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2089361) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2089361
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-n1cnnc1SCC(=O)c1cc(C)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C22H26N4O3S/c1-15-11-18(16(2)25(15)12-17-7-6-10-29-17)20(27)13-30-22-24-23-14-26(22)19-8-4-5-9-21(19)28-3/h4-5,8-9,11,14,17H,6-7,10,12-13H2,1-3H3/t17-/m0/s1
InChIKeyRTOYOQCWIJAASL-KRWDZBQOSA-N
XLogP3.85
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2570953
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4241591
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 3390775
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2498297
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2089976
methyl 4-[3-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4815483
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 4880642
(2S)-1-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
CID 39972751
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 2653723
2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
CID 25348283
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2659415
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3898932

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2089361) is 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccccc1-n1cnnc1SCC(=O)c1cc(C)n(C[C@@H]2CCCO2)c1C.
What is the InChIKey of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is RTOYOQCWIJAASL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15-11-18(16(2)25(15)12-17-7-6-10-29-17)20(27)13-30-22-24-23-14-26(22)19-8-4-5-9-21(19)28-3/h4-5,8-9,11,14,17H,6-7,10,12-13H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 426.54 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2089361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).