[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate

C17H18N4O5S — CID 2684835

IUPAC[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCC2
InChIInChI=1S/C17H18N4O5S/c1-2-25-16(23)12-9-4-3-5-10(9)27-15(12)21-11(22)8-26-17(24)13-14(18)20-7-6-19-13/h6-7H,2-5,8H2,1H3,(H2,18,20)(H,21,22)
InChIKeyAEAKLJFJTHZFSS-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.58
Rot. Bonds6

About [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate

[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 2684835) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
PubChem CID2684835
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCC2
InChIInChI=1S/C17H18N4O5S/c1-2-25-16(23)12-9-4-3-5-10(9)27-15(12)21-11(22)8-26-17(24)13-14(18)20-7-6-19-13/h6-7H,2-5,8H2,1H3,(H2,18,20)(H,21,22)
InChIKeyAEAKLJFJTHZFSS-UHFFFAOYSA-N
XLogP1.58
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2-pyrazinylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 822711
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 2413606
[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-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2568416
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7536382
[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
Ethyl 2-(pyrazine-2-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 1022860
ethyl 2-[(2-pyrazinylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 670846
Methyl 2-[(2-pyrazinylcarbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 874358

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (CID 2684835) is [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCC2.
What is the InChIKey of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The InChIKey is AEAKLJFJTHZFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-2-25-16(23)12-9-4-3-5-10(9)27-15(12)21-11(22)8-26-17(24)13-14(18)20-7-6-19-13/h6-7H,2-5,8H2,1H3,(H2,18,20)(H,21,22).
What are the key properties of [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 2684835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).