[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

C24H23N3O4S — CID 2079190

IUPAC[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c2ccccc2c1=O
InChIInChI=1S/C24H23N3O4S/c1-4-27-23(29)19-10-6-5-9-18(19)22(25-27)24(30)31-14-21(28)20-12-15(2)26(16(20)3)13-17-8-7-11-32-17/h5-12H,4,13-14H2,1-3H3
InChIKeyBMIGFBWWFBQMBL-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.98
Rot. Bonds7

About [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 2079190) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID2079190
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c2ccccc2c1=O
InChIInChI=1S/C24H23N3O4S/c1-4-27-23(29)19-10-6-5-9-18(19)22(25-27)24(30)31-14-21(28)20-12-15(2)26(16(20)3)13-17-8-7-11-32-17/h5-12H,4,13-14H2,1-3H3
InChIKeyBMIGFBWWFBQMBL-UHFFFAOYSA-N
XLogP3.98
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2467960
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55373313
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696110
[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-(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] 5-bromopyridine-3-carboxylate
CID 2605965
[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-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2493539
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3906073
[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

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (CID 2079190) is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c2ccccc2c1=O.
What is the InChIKey of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is BMIGFBWWFBQMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-4-27-23(29)19-10-6-5-9-18(19)22(25-27)24(30)31-14-21(28)20-12-15(2)26(16(20)3)13-17-8-7-11-32-17/h5-12H,4,13-14H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 3.98, 7 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-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2079190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).