[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C21H21N3O6S — CID 16509795

IUPAC[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)sc(C)c1C
InChIInChI=1S/C21H21N3O6S/c1-5-29-20(27)16-11(2)12(3)31-18(16)22-15(25)10-30-21(28)17-13-8-6-7-9-14(13)19(26)24(4)23-17/h6-9H,5,10H2,1-4H3,(H,22,25)
InChIKeyCTQYEMLZEQKIDP-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.58
Rot. Bonds6

About [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 16509795) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID16509795
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)sc(C)c1C
InChIInChI=1S/C21H21N3O6S/c1-5-29-20(27)16-11(2)12(3)31-18(16)22-15(25)10-30-21(28)17-13-8-6-7-9-14(13)19(26)24(4)23-17/h6-9H,5,10H2,1-4H3,(H,22,25)
InChIKeyCTQYEMLZEQKIDP-UHFFFAOYSA-N
XLogP2.58
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4240658
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325244
ethyl 4,5-dimethyl-2-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 51208454
ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate
CID 2477715
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4851125
[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956476
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2387383
[2-(tert-butylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2488776
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486593
3-[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2091677
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
CID 2680648
ethyl 2-[[2-[(2R)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7821473

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 16509795) is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)sc(C)c1C.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is CTQYEMLZEQKIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-5-29-20(27)16-11(2)12(3)31-18(16)22-15(25)10-30-21(28)17-13-8-6-7-9-14(13)19(26)24(4)23-17/h6-9H,5,10H2,1-4H3,(H,22,25).
What are the key properties of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 16509795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).