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

C22H18N3O4S- — CID 2467960

IUPAC3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESCc1cc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C)n1Cc1cccs1
InChIInChI=1S/C22H19N3O4S/c1-13-10-18(14(2)24(13)11-15-6-5-9-30-15)19(26)12-25-21(27)17-8-4-3-7-16(17)20(23-25)22(28)29/h3-10H,11-12H2,1-2H3,(H,28,29)/p-1
InChIKeyFMRPRJFEMGWCNP-UHFFFAOYSA-M
MW420.47 g/mol
LogP2.17
Rot. Bonds6

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

3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate (PubChem CID 2467960) has the molecular formula C22H18N3O4S- and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
PubChem CID2467960
Molecular FormulaC22H18N3O4S-
Molecular Weight420.47 g/mol
Exact Mass420.10
IUPAC Name3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESCc1cc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C)n1Cc1cccs1
InChIInChI=1S/C22H19N3O4S/c1-13-10-18(14(2)24(13)11-15-6-5-9-30-15)19(26)12-25-21(27)17-8-4-3-7-16(17)20(23-25)22(28)29/h3-10H,11-12H2,1-2H3,(H,28,29)/p-1
InChIKeyFMRPRJFEMGWCNP-UHFFFAOYSA-M
XLogP2.17
TPSA97.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.17
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-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2998745
3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2479506
4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid
CID 43565120
5-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17489940
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560364
1-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 2574513
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4015061
3-[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539320
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55373313
ethyl 4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9431041
1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515001

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate (CID 2467960) is 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate is Cc1cc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C)n1Cc1cccs1.
What is the InChIKey of 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The InChIKey is FMRPRJFEMGWCNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19N3O4S/c1-13-10-18(14(2)24(13)11-15-6-5-9-30-15)19(26)12-25-21(27)17-8-4-3-7-16(17)20(23-25)22(28)29/h3-10H,11-12H2,1-2H3,(H,28,29)/p-1.
What are the key properties of 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2467960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).