N-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide

C25H31N3O2S — CID 26595196

IUPACN-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)CC(=O)c1cc(C)n(CCc2cccs2)c1C
InChIInChI=1S/C25H31N3O2S/c1-17-8-6-9-18(2)25(17)26-24(30)16-27(5)15-23(29)22-14-19(3)28(20(22)4)12-11-21-10-7-13-31-21/h6-10,13-14H,11-12,15-16H2,1-5H3,(H,26,30)
InChIKeyJWFPLMUATUIPGQ-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.78
Rot. Bonds9

About N-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide

N-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide (PubChem CID 26595196) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide
PubChem CID26595196
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC NameN-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)CC(=O)c1cc(C)n(CCc2cccs2)c1C
InChIInChI=1S/C25H31N3O2S/c1-17-8-6-9-18(2)25(17)26-24(30)16-27(5)15-23(29)22-14-19(3)28(20(22)4)12-11-21-10-7-13-31-21/h6-10,13-14H,11-12,15-16H2,1-5H3,(H,26,30)
InChIKeyJWFPLMUATUIPGQ-UHFFFAOYSA-N
XLogP4.78
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate
CID 24602068
methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 112803347
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-methylurea
CID 53498545
2-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78817647
2-[[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 78828807
2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid
CID 122100383
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 86909772
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone
CID 86894683
2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 31903926
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18291600
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46512043
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 16560195

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide (CID 26595196) is N-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide is Cc1cccc(C)c1NC(=O)CN(C)CC(=O)c1cc(C)n(CCc2cccs2)c1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide?
The InChIKey is JWFPLMUATUIPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-17-8-6-9-18(2)25(17)26-24(30)16-27(5)15-23(29)22-14-19(3)28(20(22)4)12-11-21-10-7-13-31-21/h6-10,13-14H,11-12,15-16H2,1-5H3,(H,26,30).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide?
N-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide has a molecular weight of 437.61 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide is sourced from PubChem (CID 26595196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).