3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid

C14H9N3O3S — CID 63261799

IUPAC3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NC(=O)c1csc2ccccc12
InChIInChI=1S/C14H9N3O3S/c18-13(9-7-21-10-4-2-1-3-8(9)10)17-12-11(14(19)20)15-5-6-16-12/h1-7H,(H,19,20)(H,16,17,18)
InChIKeyKXGVQEDOXKXBCR-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.64
Rot. Bonds3

About 3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid

3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid (PubChem CID 63261799) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid
PubChem CID63261799
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC Name3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NC(=O)c1csc2ccccc12
InChIInChI=1S/C14H9N3O3S/c18-13(9-7-21-10-4-2-1-3-8(9)10)17-12-11(14(19)20)15-5-6-16-12/h1-7H,(H,19,20)(H,16,17,18)
InChIKeyKXGVQEDOXKXBCR-UHFFFAOYSA-N
XLogP2.64
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid (CID 63261799) is 3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid is O=C(O)c1nccnc1NC(=O)c1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid?
The InChIKey is KXGVQEDOXKXBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3S/c18-13(9-7-21-10-4-2-1-3-8(9)10)17-12-11(14(19)20)15-5-6-16-12/h1-7H,(H,19,20)(H,16,17,18).
What are the key properties of 3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid?
3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophene-3-carbonylamino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 63261799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).