N-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide

C15H11N3O3S — CID 5016899

IUPACN-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1cccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)n1
InChIInChI=1S/C15H11N3O3S/c1-9-3-2-4-14(16-9)17-15(19)13-8-10-7-11(18(20)21)5-6-12(10)22-13/h2-8H,1H3,(H,16,17,19)
InChIKeyJZYDPJWJNMJIIO-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.77
Rot. Bonds3

About N-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide

N-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 5016899) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is N-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID5016899
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC NameN-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1cccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)n1
InChIInChI=1S/C15H11N3O3S/c1-9-3-2-4-14(16-9)17-15(19)13-8-10-7-11(18(20)21)5-6-12(10)22-13/h2-8H,1H3,(H,16,17,19)
InChIKeyJZYDPJWJNMJIIO-UHFFFAOYSA-N
XLogP3.77
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.77
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 N-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide (CID 5016899) is N-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide is Cc1cccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)n1.
What is the InChIKey of N-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is JZYDPJWJNMJIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-9-3-2-4-14(16-9)17-15(19)13-8-10-7-11(18(20)21)5-6-12(10)22-13/h2-8H,1H3,(H,16,17,19).
What are the key properties of N-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide?
N-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 313.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5016899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).