[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate

C16H17N3O5S — CID 2413606

IUPAC[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cnccn2)sc(C)c1C
InChIInChI=1S/C16H17N3O5S/c1-4-23-16(22)13-9(2)10(3)25-14(13)19-12(20)8-24-15(21)11-7-17-5-6-18-11/h5-7H,4,8H2,1-3H3,(H,19,20)
InChIKeyDQJSBRISKKAKBC-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.13
Rot. Bonds6

About [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate

[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 2413606) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID2413606
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cnccn2)sc(C)c1C
InChIInChI=1S/C16H17N3O5S/c1-4-23-16(22)13-9(2)10(3)25-14(13)19-12(20)8-24-15(21)11-7-17-5-6-18-11/h5-7H,4,8H2,1-3H3,(H,19,20)
InChIKeyDQJSBRISKKAKBC-UHFFFAOYSA-N
XLogP2.13
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate with MolForge

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Related Compounds

methyl 2-[(2-pyrazinylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 822711
Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2338868
[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
Ethyl 2-[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate chloride
CID 16192966
[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-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776268
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2505216
3-((3-(Ethoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)carbamoyl)pyrazine-2-carboxylic acid
CID 3535870
[2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950002

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate (CID 2413606) is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cnccn2)sc(C)c1C.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is DQJSBRISKKAKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-4-23-16(22)13-9(2)10(3)25-14(13)19-12(20)8-24-15(21)11-7-17-5-6-18-11/h5-7H,4,8H2,1-3H3,(H,19,20).
What are the key properties of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 363.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 2413606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).