2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate

C22H22N4O8S — CID 16519933

IUPAC2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)sc(C(N)=O)c1C
InChIInChI=1S/C22H22N4O8S/c1-11-17(22(31)33-8-7-32-2)21(35-18(11)19(23)29)24-15(27)10-34-16(28)9-14-12-5-3-4-6-13(12)20(30)26-25-14/h3-6H,7-10H2,1-2H3,(H2,23,29)(H,24,27)(H,26,30)
InChIKeyFZJVIVBOMYPNRW-UHFFFAOYSA-N
MW502.51 g/mol
LogP0.92
Rot. Bonds10

About 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate

2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 16519933) has the molecular formula C22H22N4O8S and a molecular weight of 502.51 g/mol. Its IUPAC name is 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID16519933
Molecular FormulaC22H22N4O8S
Molecular Weight502.51 g/mol
Exact Mass502.12
IUPAC Name2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)sc(C(N)=O)c1C
InChIInChI=1S/C22H22N4O8S/c1-11-17(22(31)33-8-7-32-2)21(35-18(11)19(23)29)24-15(27)10-34-16(28)9-14-12-5-3-4-6-13(12)20(30)26-25-14/h3-6H,7-10H2,1-2H3,(H2,23,29)(H,24,27)(H,26,30)
InChIKeyFZJVIVBOMYPNRW-UHFFFAOYSA-N
XLogP0.92
TPSA179.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3425656
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4519897
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251522
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 24524160
2-methoxyethyl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2393517
ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7251533
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 3410706
4-O-ethyl 2-O-(2-methoxyethyl) 5-[[2-(2-methoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 26218292
2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 16618286
dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3911654
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251529

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 16519933) is 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate is COCCOC(=O)c1c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)sc(C(N)=O)c1C.
What is the InChIKey of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is FZJVIVBOMYPNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O8S/c1-11-17(22(31)33-8-7-32-2)21(35-18(11)19(23)29)24-15(27)10-34-16(28)9-14-12-5-3-4-6-13(12)20(30)26-25-14/h3-6H,7-10H2,1-2H3,(H2,23,29)(H,24,27)(H,26,30).
What are the key properties of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 502.51 g/mol, XLogP of 0.92, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 16519933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).