5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide

C14H9N3O3S — CID 5058585

IUPAC5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccn1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C14H9N3O3S/c18-14(16-13-3-1-2-6-15-13)12-8-9-7-10(17(19)20)4-5-11(9)21-12/h1-8H,(H,15,16,18)
InChIKeyYILNHZTYJCRLPJ-UHFFFAOYSA-N
MW299.31 g/mol
LogP3.46
Rot. Bonds3

About 5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide

5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 5058585) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide
PubChem CID5058585
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC Name5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccn1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C14H9N3O3S/c18-14(16-13-3-1-2-6-15-13)12-8-9-7-10(17(19)20)4-5-11(9)21-12/h1-8H,(H,15,16,18)
InChIKeyYILNHZTYJCRLPJ-UHFFFAOYSA-N
XLogP3.46
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide (CID 5058585) is 5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide is O=C(Nc1ccccn1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is YILNHZTYJCRLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3S/c18-14(16-13-3-1-2-6-15-13)12-8-9-7-10(17(19)20)4-5-11(9)21-12/h1-8H,(H,15,16,18).
What are the key properties of 5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide?
5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 299.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5058585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).