[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate

C18H21N5O6S — CID 24979037

IUPAC[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H21N5O6S/c1-5-28-17(26)11-9(2)13(16(25)23(3)4)30-15(11)22-10(24)8-29-18(27)12-14(19)21-7-6-20-12/h6-7H,5,8H2,1-4H3,(H2,19,21)(H,22,24)
InChIKeyYNSDZKVOCIOYQX-UHFFFAOYSA-N
MW435.46 g/mol
LogP1.10
Rot. Bonds7

About [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate

[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 24979037) has the molecular formula C18H21N5O6S and a molecular weight of 435.46 g/mol. Its IUPAC name is [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
PubChem CID24979037
Molecular FormulaC18H21N5O6S
Molecular Weight435.46 g/mol
Exact Mass435.12
IUPAC Name[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H21N5O6S/c1-5-28-17(26)11-9(2)13(16(25)23(3)4)30-15(11)22-10(24)8-29-18(27)12-14(19)21-7-6-20-12/h6-7H,5,8H2,1-4H3,(H2,19,21)(H,22,24)
InChIKeyYNSDZKVOCIOYQX-UHFFFAOYSA-N
XLogP1.10
TPSA153.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-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
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2684835
Ethyl 2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 16525672
[2-[(3-Ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 24687423
Dimethyl 3-methyl-5-[(2-pyrazinylcarbonyl)amino]-2,4-thiophenedicarboxylate
CID 897880
[2-[[5-(Dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776181
[2-[(3-Ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985595
[2-[[5-(Dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 24979771
[2-[[3-Ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 24982355
Dipropan-2-yl 3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2,4-dicarboxylate
CID 1358931
Ethyl 5-(aminocarbonyl)-4-methyl-2-[(2-pyrazinylcarbonyl)amino]-3-thiophenecarboxylate
CID 5169463
[2-[[3-Ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate
CID 29552671

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (CID 24979037) is [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc(C(=O)N(C)C)c1C.
What is the InChIKey of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The InChIKey is YNSDZKVOCIOYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O6S/c1-5-28-17(26)11-9(2)13(16(25)23(3)4)30-15(11)22-10(24)8-29-18(27)12-14(19)21-7-6-20-12/h6-7H,5,8H2,1-4H3,(H2,19,21)(H,22,24).
What are the key properties of [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 24979037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).