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

C16H18N4O5S — CID 2687689

IUPAC[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc(C)c1C
InChIInChI=1S/C16H18N4O5S/c1-4-24-15(22)11-8(2)9(3)26-14(11)20-10(21)7-25-16(23)12-13(17)19-6-5-18-12/h5-6H,4,7H2,1-3H3,(H2,17,19)(H,20,21)
InChIKeyUVFSQENCUHVYMK-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.71
Rot. Bonds6

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

[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 2687689) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
PubChem CID2687689
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc(C)c1C
InChIInChI=1S/C16H18N4O5S/c1-4-24-15(22)11-8(2)9(3)26-14(11)20-10(21)7-25-16(23)12-13(17)19-6-5-18-12/h5-6H,4,7H2,1-3H3,(H2,17,19)(H,20,21)
InChIKeyUVFSQENCUHVYMK-UHFFFAOYSA-N
XLogP1.71
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (CID 2687689) is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2nccnc2N)sc(C)c1C.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The InChIKey is UVFSQENCUHVYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-4-24-15(22)11-8(2)9(3)26-14(11)20-10(21)7-25-16(23)12-13(17)19-6-5-18-12/h5-6H,4,7H2,1-3H3,(H2,17,19)(H,20,21).
What are the key properties of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 378.41 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 2687689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).