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

C15H11N3O3S — CID 17432330

IUPACN-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)nc1
InChIInChI=1S/C15H11N3O3S/c1-9-2-5-14(16-8-9)17-15(19)13-7-10-6-11(18(20)21)3-4-12(10)22-13/h2-8H,1H3,(H,16,17,19)
InChIKeyYGMDBWPMASUNQI-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.77
Rot. Bonds3

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

N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 17432330) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID17432330
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC NameN-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)nc1
InChIInChI=1S/C15H11N3O3S/c1-9-2-5-14(16-8-9)17-15(19)13-7-10-6-11(18(20)21)3-4-12(10)22-13/h2-8H,1H3,(H,16,17,19)
InChIKeyYGMDBWPMASUNQI-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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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 959031
N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
CID 16854540
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
CID 43976707
N-(2-fluorophenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17405213
N-(3-carbamoylthiophen-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 7167005
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152
N-(5-methyl-2-pyridinyl)-4-nitro-2-(2H-tetrazol-5-yl)benzamide
CID 170434577
2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide
CID 35022110
N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 24646804
4-ethyl-5-methyl-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide
CID 35023006
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
1-(5-methyl-2-pyridinyl)-3-(3-nitrophenyl)urea
CID 971660

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide (CID 17432330) is N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)nc1.
What is the InChIKey of N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is YGMDBWPMASUNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-9-2-5-14(16-8-9)17-15(19)13-7-10-6-11(18(20)21)3-4-12(10)22-13/h2-8H,1H3,(H,16,17,19).
What are the key properties of N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide?
N-(5-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-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17432330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).