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

C19H17BrN2O3S — CID 2605965

IUPAC[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cncc(Br)c2)c(C)n1Cc1cccs1
InChIInChI=1S/C19H17BrN2O3S/c1-12-6-17(13(2)22(12)10-16-4-3-5-26-16)18(23)11-25-19(24)14-7-15(20)9-21-8-14/h3-9H,10-11H2,1-2H3
InChIKeyDEUMTUPLIIMKPE-UHFFFAOYSA-N
MW433.33 g/mol
LogP4.41
Rot. Bonds6

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

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2605965) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2605965
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cncc(Br)c2)c(C)n1Cc1cccs1
InChIInChI=1S/C19H17BrN2O3S/c1-12-6-17(13(2)22(12)10-16-4-3-5-26-16)18(23)11-25-19(24)14-7-15(20)9-21-8-14/h3-9H,10-11H2,1-2H3
InChIKeyDEUMTUPLIIMKPE-UHFFFAOYSA-N
XLogP4.41
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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] 3,4-dimethoxybenzoate
CID 8011058
[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] 4-ethylthiadiazole-5-carboxylate
CID 8535489
[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-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 30292311
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2079190
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490880
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46512043
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 30650726
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] furan-3-carboxylate
CID 46648617
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 2508883

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2605965) is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate is Cc1cc(C(=O)COC(=O)c2cncc(Br)c2)c(C)n1Cc1cccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is DEUMTUPLIIMKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c1-12-6-17(13(2)22(12)10-16-4-3-5-26-16)18(23)11-25-19(24)14-7-15(20)9-21-8-14/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 433.33 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2605965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).