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

C22H20N3O8S- — CID 2488855

IUPAC3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C22H21N3O8S/c1-4-32-21(30)15-11(3)17(22(31)33-5-2)34-18(15)23-14(26)10-25-19(27)13-9-7-6-8-12(13)16(24-25)20(28)29/h6-9H,4-5,10H2,1-3H3,(H,23,26)(H,28,29)/p-1
InChIKeyJAQISZOOSVEWOM-UHFFFAOYSA-M
MW486.48 g/mol
LogP1.12
Rot. Bonds8

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

3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate (PubChem CID 2488855) has the molecular formula C22H20N3O8S- and a molecular weight of 486.48 g/mol. Its IUPAC name is 3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
PubChem CID2488855
Molecular FormulaC22H20N3O8S-
Molecular Weight486.48 g/mol
Exact Mass486.10
IUPAC Name3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C22H21N3O8S/c1-4-32-21(30)15-11(3)17(22(31)33-5-2)34-18(15)23-14(26)10-25-19(27)13-9-7-6-8-12(13)16(24-25)20(28)29/h6-9H,4-5,10H2,1-3H3,(H,23,26)(H,28,29)/p-1
InChIKeyJAQISZOOSVEWOM-UHFFFAOYSA-M
XLogP1.12
TPSA156.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

3-[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2091677
ethyl 4,5-dimethyl-2-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 51208454
ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 39948659
3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2121141
diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4006699
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509795
3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2495679
diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2792344
ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999291
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769
diethyl 3-methyl-5-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 2383327
diethyl 3-methyl-5-[[2-[2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 23802794

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate (CID 2488855) is 3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate is CCOC(=O)c1sc(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C(=O)OCC)c1C.
What is the InChIKey of 3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The InChIKey is JAQISZOOSVEWOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21N3O8S/c1-4-32-21(30)15-11(3)17(22(31)33-5-2)34-18(15)23-14(26)10-25-19(27)13-9-7-6-8-12(13)16(24-25)20(28)29/h6-9H,4-5,10H2,1-3H3,(H,23,26)(H,28,29)/p-1.
What are the key properties of 3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate has a molecular weight of 486.48 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2488855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).