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

C22H20N2O3S — CID 7546998

IUPAC[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(C#N)c2)c(C)n1CCc1cccs1
InChIInChI=1S/C22H20N2O3S/c1-15-11-20(16(2)24(15)9-8-19-7-4-10-28-19)21(25)14-27-22(26)18-6-3-5-17(12-18)13-23/h3-7,10-12H,8-9,14H2,1-2H3
InChIKeyDUPUSQYUJGGUHJ-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.32
Rot. Bonds7

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

[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate (PubChem CID 7546998) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate
PubChem CID7546998
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(C#N)c2)c(C)n1CCc1cccs1
InChIInChI=1S/C22H20N2O3S/c1-15-11-20(16(2)24(15)9-8-19-7-4-10-28-19)21(25)14-27-22(26)18-6-3-5-17(12-18)13-23/h3-7,10-12H,8-9,14H2,1-2H3
InChIKeyDUPUSQYUJGGUHJ-UHFFFAOYSA-N
XLogP4.32
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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] furan-3-carboxylate
CID 46648617
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 7716962
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46512043
2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 24607236
[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-pyrrol-1-ylthiophene-2-carboxylate
CID 18291600
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-phenylacetate
CID 55372429
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 16560195
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18080870
[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

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate (CID 7546998) is [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate is Cc1cc(C(=O)COC(=O)c2cccc(C#N)c2)c(C)n1CCc1cccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is DUPUSQYUJGGUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-15-11-20(16(2)24(15)9-8-19-7-4-10-28-19)21(25)14-27-22(26)18-6-3-5-17(12-18)13-23/h3-7,10-12H,8-9,14H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate?
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 392.48 g/mol, XLogP of 4.32, 7 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-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 7546998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).