[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

C22H20N4O4S — CID 30368436

IUPAC[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2nn(C)c(=O)c3ccccc23)c(C)n1-c1nccs1
InChIInChI=1S/C22H20N4O4S/c1-13-10-17(14(2)26(13)22-23-8-9-31-22)19(27)12-30-20(28)11-18-15-6-4-5-7-16(15)21(29)25(3)24-18/h4-10H,11-12H2,1-3H3
InChIKeyNQJKGMHMLYWRAW-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.77
Rot. Bonds6

About [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (PubChem CID 30368436) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
PubChem CID30368436
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2nn(C)c(=O)c3ccccc23)c(C)n1-c1nccs1
InChIInChI=1S/C22H20N4O4S/c1-13-10-17(14(2)26(13)22-23-8-9-31-22)19(27)12-30-20(28)11-18-15-6-4-5-7-16(15)21(29)25(3)24-18/h4-10H,11-12H2,1-3H3
InChIKeyNQJKGMHMLYWRAW-UHFFFAOYSA-N
XLogP2.77
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (CID 30368436) is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is Cc1cc(C(=O)COC(=O)Cc2nn(C)c(=O)c3ccccc23)c(C)n1-c1nccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is NQJKGMHMLYWRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13-10-17(14(2)26(13)22-23-8-9-31-22)19(27)12-30-20(28)11-18-15-6-4-5-7-16(15)21(29)25(3)24-18/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 436.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 30368436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).