methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate

C22H27NO4S — CID 4856974

IUPACmethyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1
InChIInChI=1S/C22H27NO4S/c1-15-11-20(16(2)23(15)12-19-5-4-10-27-19)21(24)14-28-13-17-6-8-18(9-7-17)22(25)26-3/h6-9,11,19H,4-5,10,12-14H2,1-3H3
InChIKeyBSKHZDAXOZHSJP-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.19
Rot. Bonds8

About methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate

methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate (PubChem CID 4856974) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate
PubChem CID4856974
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Namemethyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1
InChIInChI=1S/C22H27NO4S/c1-15-11-20(16(2)23(15)12-19-5-4-10-27-19)21(24)14-28-13-17-6-8-18(9-7-17)22(25)26-3/h6-9,11,19H,4-5,10,12-14H2,1-3H3
InChIKeyBSKHZDAXOZHSJP-UHFFFAOYSA-N
XLogP4.19
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2510295
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-bromobenzoate
CID 2454520
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857090
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2659415
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-nitrobenzoate
CID 2653760
cyclopentyl-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-dimethylazanium
CID 8875694
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone
CID 8861640
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 113221523
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010274
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 2653723
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558583
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 2653712

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate (CID 4856974) is methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1.
What is the InChIKey of methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate?
The InChIKey is BSKHZDAXOZHSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-15-11-20(16(2)23(15)12-19-5-4-10-27-19)21(24)14-28-13-17-6-8-18(9-7-17)22(25)26-3/h6-9,11,19H,4-5,10,12-14H2,1-3H3.
What are the key properties of methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate?
methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate has a molecular weight of 401.53 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 4856974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).