N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide

C20H19N3O4S — CID 17406719

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C20H19N3O4S/c1-12-5-4-6-13(2)19(12)21-18(24)11-22(3)20(25)17-10-14-9-15(23(26)27)7-8-16(14)28-17/h4-10H,11H2,1-3H3,(H,21,24)
InChIKeyVJLBXYRIAXMWRA-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.14
Rot. Bonds5

About N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 17406719) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID17406719
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C20H19N3O4S/c1-12-5-4-6-13(2)19(12)21-18(24)11-22(3)20(25)17-10-14-9-15(23(26)27)7-8-16(14)28-17/h4-10H,11H2,1-3H3,(H,21,24)
InChIKeyVJLBXYRIAXMWRA-UHFFFAOYSA-N
XLogP4.14
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.14
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-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 25314718
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 34651074
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 27788198
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 43021951
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylnaphthalene-2-carboxamide
CID 8500886
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 38660045
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroanilino)acetamide
CID 9081630
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 7942128
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 17397125
2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 119189388
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 40605982

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide (CID 17406719) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is VJLBXYRIAXMWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-5-4-6-13(2)19(12)21-18(24)11-22(3)20(25)17-10-14-9-15(23(26)27)7-8-16(14)28-17/h4-10H,11H2,1-3H3,(H,21,24).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17406719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).