ethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate

C22H19N3O4S — CID 55624959

IUPACethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)Cn3nc(C)c4ccccc4c3=O)ccc2s1
InChIInChI=1S/C22H19N3O4S/c1-3-29-22(28)19-11-14-10-15(8-9-18(14)30-19)23-20(26)12-25-21(27)17-7-5-4-6-16(17)13(2)24-25/h4-11H,3,12H2,1-2H3,(H,23,26)
InChIKeyHZGYTARKCGFJRK-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.74
Rot. Bonds5

About ethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate

ethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 55624959) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is ethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID55624959
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Nameethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)Cn3nc(C)c4ccccc4c3=O)ccc2s1
InChIInChI=1S/C22H19N3O4S/c1-3-29-22(28)19-11-14-10-15(8-9-18(14)30-19)23-20(26)12-25-21(27)17-7-5-4-6-16(17)13(2)24-25/h4-11H,3,12H2,1-2H3,(H,23,26)
InChIKeyHZGYTARKCGFJRK-UHFFFAOYSA-N
XLogP3.74
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
ethyl 4,5-dimethyl-2-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 51208454
2-(4-methyl-1-oxophthalazin-2-yl)-N-(3-methylphenyl)acetamide
CID 17129197
ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 55851736
N-(4-acetylphenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 857342
2-(4-methyl-1-oxophthalazin-2-yl)-N-naphthalen-1-ylacetamide
CID 46518026
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 25491867
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 25470450
ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 46424949
2-(4-methyl-1-oxophthalazin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 51208453
2-(4-methyl-1-oxophthalazin-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 29445007
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate (CID 55624959) is ethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)Cn3nc(C)c4ccccc4c3=O)ccc2s1.
What is the InChIKey of ethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is HZGYTARKCGFJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-3-29-22(28)19-11-14-10-15(8-9-18(14)30-19)23-20(26)12-25-21(27)17-7-5-4-6-16(17)13(2)24-25/h4-11H,3,12H2,1-2H3,(H,23,26).
What are the key properties of ethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55624959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).