[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate

C21H28N2O5S2 — CID 16606998

IUPAC[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)n1CCc1cccs1
InChIInChI=1S/C21H28N2O5S2/c1-15-13-19(16(2)23(15)11-8-18-5-4-12-29-18)20(24)14-28-21(25)17-6-9-22(10-7-17)30(3,26)27/h4-5,12-13,17H,6-11,14H2,1-3H3
InChIKeyRALOMWIJQCHKOF-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.81
Rot. Bonds8

About [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate

[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 16606998) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID16606998
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC Name[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)n1CCc1cccs1
InChIInChI=1S/C21H28N2O5S2/c1-15-13-19(16(2)23(15)11-8-18-5-4-12-29-18)20(24)14-28-21(25)17-6-9-22(10-7-17)30(3,26)27/h4-5,12-13,17H,6-11,14H2,1-3H3
InChIKeyRALOMWIJQCHKOF-UHFFFAOYSA-N
XLogP2.81
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2548906
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-phenylacetate
CID 55372429
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 35335766
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 16560195
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] furan-3-carboxylate
CID 46648617
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 86909772
[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] 4-cyanobenzoate
CID 7542431
[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-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55376412
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate
CID 24602068
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate
CID 7546998

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate (CID 16606998) is [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate is Cc1cc(C(=O)COC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)n1CCc1cccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is RALOMWIJQCHKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-15-13-19(16(2)23(15)11-8-18-5-4-12-29-18)20(24)14-28-21(25)17-6-9-22(10-7-17)30(3,26)27/h4-5,12-13,17H,6-11,14H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 2.81, 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-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 16606998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).