6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide

C15H13N3OS — CID 46233366

IUPAC6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc2ccc(OCc3cccnc3)cc2s1
InChIInChI=1S/C15H13N3OS/c16-15(17)14-6-11-3-4-12(7-13(11)20-14)19-9-10-2-1-5-18-8-10/h1-8H,9H2,(H3,16,17)
InChIKeyCEPDRGRLWXECQC-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.16
Rot. Bonds4

About 6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide

6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide (PubChem CID 46233366) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide.

Molecular Properties

Compound Name6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide
PubChem CID46233366
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc2ccc(OCc3cccnc3)cc2s1
InChIInChI=1S/C15H13N3OS/c16-15(17)14-6-11-3-4-12(7-13(11)20-14)19-9-10-2-1-5-18-8-10/h1-8H,9H2,(H3,16,17)
InChIKeyCEPDRGRLWXECQC-UHFFFAOYSA-N
XLogP3.16
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide?
The IUPAC name of 6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide (CID 46233366) is 6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide.
What is the SMILES notation for 6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide?
The canonical SMILES for 6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide is [H]/N=C(\N)c1cc2ccc(OCc3cccnc3)cc2s1.
What is the InChIKey of 6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide?
The InChIKey is CEPDRGRLWXECQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c16-15(17)14-6-11-3-4-12(7-13(11)20-14)19-9-10-2-1-5-18-8-10/h1-8H,9H2,(H3,16,17).
What are the key properties of 6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide?
6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide has a molecular weight of 283.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboximidamide is sourced from PubChem (CID 46233366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).