N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide

C12H17N3O4S — CID 18118115

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H17N3O4S/c1-12(2,3)13-9(16)7-14(4)11(17)8-5-6-10(20-8)15(18)19/h5-6H,7H2,1-4H3,(H,13,16)
InChIKeyZSYWDNJELQKJFT-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.64
Rot. Bonds4

About N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide

N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide (PubChem CID 18118115) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide
PubChem CID18118115
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H17N3O4S/c1-12(2,3)13-9(16)7-14(4)11(17)8-5-6-10(20-8)15(18)19/h5-6H,7H2,1-4H3,(H,13,16)
InChIKeyZSYWDNJELQKJFT-UHFFFAOYSA-N
XLogP1.64
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.64
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-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 18113997
N-[2-(tert-butylamino)-2-oxoethyl]-N-methylthiophene-3-carboxamide
CID 18170202
N-[2-(tert-butylamino)-2-oxoethyl]-N,3,5-trimethylbenzamide
CID 18118094
N-methyl-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 38075077
N-[2-(tert-butylamino)-2-oxoethyl]-2,5-dichloro-N-methylbenzamide
CID 17395441
N-tert-butyl-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 8586964
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
CID 18115818
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-[2-(tert-butylamino)-2-oxoethyl]-3,4,5-trifluoro-N-methylbenzamide
CID 63188877
2,4-dibromo-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylbenzamide
CID 103882161
N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
CID 103899714
5-bromo-N-[2-(4-tert-butylanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55822167

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide (CID 18118115) is N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide is CN(CC(=O)NC(C)(C)C)C(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide?
The InChIKey is ZSYWDNJELQKJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-12(2,3)13-9(16)7-14(4)11(17)8-5-6-10(20-8)15(18)19/h5-6H,7H2,1-4H3,(H,13,16).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide?
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide has a molecular weight of 299.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 18118115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).