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

C26H27N3O4S — CID 55373313

IUPAC[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c(C)n1CCc1cccs1
InChIInChI=1S/C26H27N3O4S/c1-16(2)29-25(31)21-10-6-5-9-20(21)24(27-29)26(32)33-15-23(30)22-14-17(3)28(18(22)4)12-11-19-8-7-13-34-19/h5-10,13-14,16H,11-12,15H2,1-4H3
InChIKeySYAORAQXQRGGNW-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.74
Rot. Bonds8

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

[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 55373313) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID55373313
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c(C)n1CCc1cccs1
InChIInChI=1S/C26H27N3O4S/c1-16(2)29-25(31)21-10-6-5-9-20(21)24(27-29)26(32)33-15-23(30)22-14-17(3)28(18(22)4)12-11-19-8-7-13-34-19/h5-10,13-14,16H,11-12,15H2,1-4H3
InChIKeySYAORAQXQRGGNW-UHFFFAOYSA-N
XLogP4.74
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2079190
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55384607
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3634669
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] furan-3-carboxylate
CID 46648617
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325505
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 5027890
[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-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502473
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675068
[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] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18291600
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 7542431

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 55373313) is [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is Cc1cc(C(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c(C)n1CCc1cccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is SYAORAQXQRGGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-16(2)29-25(31)21-10-6-5-9-20(21)24(27-29)26(32)33-15-23(30)22-14-17(3)28(18(22)4)12-11-19-8-7-13-34-19/h5-10,13-14,16H,11-12,15H2,1-4H3.
What are the key properties of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 55373313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).