N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide

C14H11N3O3S — CID 4179547

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide
SMILESCc1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C14H11N3O3S/c1-8-9(2)21-14(12(8)7-15)16-13(18)10-4-3-5-11(6-10)17(19)20/h3-6H,1-2H3,(H,16,18)
InChIKeyYFMMIEKPZANGCF-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.40
Rot. Bonds3

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide (PubChem CID 4179547) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide
PubChem CID4179547
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide
SMILESCc1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C14H11N3O3S/c1-8-9(2)21-14(12(8)7-15)16-13(18)10-4-3-5-11(6-10)17(19)20/h3-6H,1-2H3,(H,16,18)
InChIKeyYFMMIEKPZANGCF-UHFFFAOYSA-N
XLogP3.40
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.40
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,4,5-trimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 7520874
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 17444399
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-ethoxybenzamide
CID 2970676
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,5-dimethylbenzamide
CID 969407
N-(3-methylthiophen-2-yl)-3-nitrobenzamide
CID 19689915
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3H-benzimidazole-5-carboxamide
CID 60630447
N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide
CID 23861281
2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide
CID 34589296
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 2229917
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
3-amino-4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
CID 61112822
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide (CID 4179547) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide is Cc1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide?
The InChIKey is YFMMIEKPZANGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-8-9(2)21-14(12(8)7-15)16-13(18)10-4-3-5-11(6-10)17(19)20/h3-6H,1-2H3,(H,16,18).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide has a molecular weight of 301.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 4179547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).