methyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

C18H15N3O3S — CID 4617871

IUPACmethyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1cnccn1
InChIInChI=1S/C18H15N3O3S/c1-24-18(23)14-10-13(9-12-5-3-2-4-6-12)25-17(14)21-16(22)15-11-19-7-8-20-15/h2-8,10-11H,9H2,1H3,(H,21,22)
InChIKeyLOLSLLRAJQIEBU-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.17
Rot. Bonds5

About methyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate

methyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 4617871) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
PubChem CID4617871
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Namemethyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1cnccn1
InChIInChI=1S/C18H15N3O3S/c1-24-18(23)14-10-13(9-12-5-3-2-4-6-12)25-17(14)21-16(22)15-11-19-7-8-20-15/h2-8,10-11H,9H2,1H3,(H,21,22)
InChIKeyLOLSLLRAJQIEBU-UHFFFAOYSA-N
XLogP3.17
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate (CID 4617871) is methyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1cnccn1.
What is the InChIKey of methyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is LOLSLLRAJQIEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-24-18(23)14-10-13(9-12-5-3-2-4-6-12)25-17(14)21-16(22)15-11-19-7-8-20-15/h2-8,10-11H,9H2,1H3,(H,21,22).
What are the key properties of methyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate?
methyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 4617871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).