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

C22H23N3O6S — CID 4240658

IUPAC[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-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)c1CC
InChIInChI=1S/C22H23N3O6S/c1-5-13-12(3)32-19(17(13)21(28)30-6-2)23-16(26)11-31-22(29)18-14-9-7-8-10-15(14)20(27)25(4)24-18/h7-10H,5-6,11H2,1-4H3,(H,23,26)
InChIKeyIXVVZKQYPVIPPM-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.84
Rot. Bonds7

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

[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 4240658) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID4240658
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-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)c1CC
InChIInChI=1S/C22H23N3O6S/c1-5-13-12(3)32-19(17(13)21(28)30-6-2)23-16(26)11-31-22(29)18-14-9-7-8-10-15(14)20(27)25(4)24-18/h7-10H,5-6,11H2,1-4H3,(H,23,26)
InChIKeyIXVVZKQYPVIPPM-UHFFFAOYSA-N
XLogP2.84
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509795
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325244
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477324
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 5139557
ethyl 4-ethyl-5-methyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 55360356
ethyl 4-ethyl-5-methyl-2-[[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 55444307
ethyl 4-ethyl-5-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3999257
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 5031541
[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-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4851125
ethyl 4-ethyl-2-[[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 2538034

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 4240658) is [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-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)c1CC.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is IXVVZKQYPVIPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-5-13-12(3)32-19(17(13)21(28)30-6-2)23-16(26)11-31-22(29)18-14-9-7-8-10-15(14)20(27)25(4)24-18/h7-10H,5-6,11H2,1-4H3,(H,23,26).
What are the key properties of [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 4240658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).