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

C24H18N3O6S- — CID 2121141

IUPAC3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C24H19N3O6S/c1-2-33-24(32)17-12-18(14-8-4-3-5-9-14)34-21(17)25-19(28)13-27-22(29)16-11-7-6-10-15(16)20(26-27)23(30)31/h3-12H,2,13H2,1H3,(H,25,28)(H,30,31)/p-1
InChIKeyXRAPWXONEGAEOO-UHFFFAOYSA-M
MW476.49 g/mol
LogP2.30
Rot. Bonds7

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

3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate (PubChem CID 2121141) has the molecular formula C24H18N3O6S- and a molecular weight of 476.49 g/mol. Its IUPAC name is 3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
PubChem CID2121141
Molecular FormulaC24H18N3O6S-
Molecular Weight476.49 g/mol
Exact Mass476.09
IUPAC Name3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C24H19N3O6S/c1-2-33-24(32)17-12-18(14-8-4-3-5-9-14)34-21(17)25-19(28)13-27-22(29)16-11-7-6-10-15(16)20(26-27)23(30)31/h3-12H,2,13H2,1H3,(H,25,28)(H,30,31)/p-1
InChIKeyXRAPWXONEGAEOO-UHFFFAOYSA-M
XLogP2.30
TPSA130.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2488855
ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 7504335
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 39948659
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2437911
ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 4825942
ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 17429790
3-[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2091677
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228644
ethyl 2-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228643
ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7698554

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate (CID 2121141) is 3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O.
What is the InChIKey of 3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The InChIKey is XRAPWXONEGAEOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19N3O6S/c1-2-33-24(32)17-12-18(14-8-4-3-5-9-14)34-21(17)25-19(28)13-27-22(29)16-11-7-6-10-15(16)20(26-27)23(30)31/h3-12H,2,13H2,1H3,(H,25,28)(H,30,31)/p-1.
What are the key properties of 3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate has a molecular weight of 476.49 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2121141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).