[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate

C22H23NO5S — CID 8011058

IUPAC[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1OC
InChIInChI=1S/C22H23NO5S/c1-14-10-18(15(2)23(14)12-17-6-5-9-29-17)19(24)13-28-22(25)16-7-8-20(26-3)21(11-16)27-4/h5-11H,12-13H2,1-4H3
InChIKeyCSJIOFJBLJGMQM-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.27
Rot. Bonds8

About [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate (PubChem CID 8011058) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
PubChem CID8011058
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1OC
InChIInChI=1S/C22H23NO5S/c1-14-10-18(15(2)23(14)12-17-6-5-9-29-17)19(24)13-28-22(25)16-7-8-20(26-3)21(11-16)27-4/h5-11H,12-13H2,1-4H3
InChIKeyCSJIOFJBLJGMQM-UHFFFAOYSA-N
XLogP4.27
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696110
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 7716962
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2605965
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490880
N-(3,4-dimethoxyphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 17446637
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659559
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535489
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 30292311
2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 39908072
2-(2-chlorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4851424
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 4806379
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46512043

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate (CID 8011058) is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1OC.
What is the InChIKey of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate?
The InChIKey is CSJIOFJBLJGMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-14-10-18(15(2)23(14)12-17-6-5-9-29-17)19(24)13-28-22(25)16-7-8-20(26-3)21(11-16)27-4/h5-11H,12-13H2,1-4H3.
What are the key properties of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate?
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate has a molecular weight of 413.50 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 8011058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).