[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate

C17H18N4O6S — CID 24982355

IUPAC[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cnccn2)sc(C(=O)NC)c1C
InChIInChI=1S/C17H18N4O6S/c1-4-26-17(25)12-9(2)13(14(23)18-3)28-15(12)21-11(22)8-27-16(24)10-7-19-5-6-20-10/h5-7H,4,8H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyICOIEFPNJZXHJC-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.18
Rot. Bonds7

About [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate

[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 24982355) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID24982355
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC Name[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cnccn2)sc(C(=O)NC)c1C
InChIInChI=1S/C17H18N4O6S/c1-4-26-17(25)12-9(2)13(14(23)18-3)28-15(12)21-11(22)8-27-16(24)10-7-19-5-6-20-10/h5-7H,4,8H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyICOIEFPNJZXHJC-UHFFFAOYSA-N
XLogP1.18
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate with MolForge

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Related Compounds

[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 2413606
Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2338868
Diethyl 3-methyl-5-[[2-(pyridin-3-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2340009
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2684835
[2-[(3-Ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776315
[2-[(3-Ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 24687423
[2-[[5-(Dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 24979037
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2680607
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2505216
[2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950002
Dimethyl 3-methyl-5-[(2-pyrazinylcarbonyl)amino]-2,4-thiophenedicarboxylate
CID 897880
Ethyl 5-ethyl-4-methyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate
CID 2110610

Frequently Asked Questions

What is the IUPAC name of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate (CID 24982355) is [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cnccn2)sc(C(=O)NC)c1C.
What is the InChIKey of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is ICOIEFPNJZXHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6S/c1-4-26-17(25)12-9(2)13(14(23)18-3)28-15(12)21-11(22)8-27-16(24)10-7-19-5-6-20-10/h5-7H,4,8H2,1-3H3,(H,18,23)(H,21,22).
What are the key properties of [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 406.42 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 24982355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).