[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C22H21N3O5S — CID 16524519

IUPAC[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cnc(C)cn2)sc(-c2ccccc2)c1C
InChIInChI=1S/C22H21N3O5S/c1-4-29-22(28)18-14(3)19(15-8-6-5-7-9-15)31-20(18)25-17(26)12-30-21(27)16-11-23-13(2)10-24-16/h5-11H,4,12H2,1-3H3,(H,25,26)
InChIKeyHEWRBCKVMULUDA-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.79
Rot. Bonds7

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

[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 16524519) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID16524519
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cnc(C)cn2)sc(-c2ccccc2)c1C
InChIInChI=1S/C22H21N3O5S/c1-4-29-22(28)18-14(3)19(15-8-6-5-7-9-15)31-20(18)25-17(26)12-30-21(27)16-11-23-13(2)10-24-16/h5-11H,4,12H2,1-3H3,(H,25,26)
InChIKeyHEWRBCKVMULUDA-UHFFFAOYSA-N
XLogP3.79
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[[2-(benzylamino)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 44817663
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8896365
[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 3669938
[2-(2,6-diethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2338086
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
ethyl 4-methyl-2-[[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 42105794
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methylpyrazine-2-carboxylate
CID 7760622
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477324
[2-(2-methoxyanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2391136
ethyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 46825799
ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 39948659
[2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394612

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 16524519) is [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cnc(C)cn2)sc(-c2ccccc2)c1C.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is HEWRBCKVMULUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-4-29-22(28)18-14(3)19(15-8-6-5-7-9-15)31-20(18)25-17(26)12-30-21(27)16-11-23-13(2)10-24-16/h5-11H,4,12H2,1-3H3,(H,25,26).
What are the key properties of [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 16524519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).