N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide

C13H9N3O4S — CID 959031

IUPACN-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)no1
InChIInChI=1S/C13H9N3O4S/c1-7-4-12(15-20-7)14-13(17)11-6-8-5-9(16(18)19)2-3-10(8)21-11/h2-6H,1H3,(H,14,15,17)
InChIKeyBPVHOPLRXQCQBY-UHFFFAOYSA-N
MW303.30 g/mol
LogP3.36
Rot. Bonds3

About N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide

N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 959031) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID959031
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)no1
InChIInChI=1S/C13H9N3O4S/c1-7-4-12(15-20-7)14-13(17)11-6-8-5-9(16(18)19)2-3-10(8)21-11/h2-6H,1H3,(H,14,15,17)
InChIKeyBPVHOPLRXQCQBY-UHFFFAOYSA-N
XLogP3.36
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732145
N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17432330
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46644835
N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzamide
CID 872142
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
5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 30847514
N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 24646804
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
CID 131866422
CID 131866422
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide (CID 959031) is N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide is Cc1cc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is BPVHOPLRXQCQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c1-7-4-12(15-20-7)14-13(17)11-6-8-5-9(16(18)19)2-3-10(8)21-11/h2-6H,1H3,(H,14,15,17).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide?
N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 303.30 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 959031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).