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

C25H29N3O6S — CID 55325244

IUPAC[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)sc(C)c1CC
InChIInChI=1S/C25H29N3O6S/c1-6-16-15(5)35-22(20(16)24(31)33-7-2)26-19(29)13-34-25(32)21-17-10-8-9-11-18(17)23(30)28(27-21)12-14(3)4/h8-11,14H,6-7,12-13H2,1-5H3,(H,26,29)
InChIKeyGEJTXXQHLCNXGK-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.96
Rot. Bonds9

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

[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 55325244) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID55325244
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Name[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)sc(C)c1CC
InChIInChI=1S/C25H29N3O6S/c1-6-16-15(5)35-22(20(16)24(31)33-7-2)26-19(29)13-34-25(32)21-17-10-8-9-11-18(17)23(30)28(27-21)12-14(3)4/h8-11,14H,6-7,12-13H2,1-5H3,(H,26,29)
InChIKeyGEJTXXQHLCNXGK-UHFFFAOYSA-N
XLogP3.96
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325357
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509795
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325179
[2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500568
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55400211
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477324
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55365903
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946697
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 5139557
3-[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2091677
ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 7926438

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 55325244) is [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2nn(CC(C)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-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is GEJTXXQHLCNXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-6-16-15(5)35-22(20(16)24(31)33-7-2)26-19(29)13-34-25(32)21-17-10-8-9-11-18(17)23(30)28(27-21)12-14(3)4/h8-11,14H,6-7,12-13H2,1-5H3,(H,26,29).
What are the key properties of [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 3.96, 9 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-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 55325244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).