N-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide

C11H15N3O3S — CID 116651976

IUPACN-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide
SMILESCN(C(=O)c1csc([N+](=O)[O-])c1)C(CN)C1CC1
InChIInChI=1S/C11H15N3O3S/c1-13(9(5-12)7-2-3-7)11(15)8-4-10(14(16)17)18-6-8/h4,6-7,9H,2-3,5,12H2,1H3
InChIKeyDSOMKSZFVPXQEB-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.47
Rot. Bonds5

About N-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide

N-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide (PubChem CID 116651976) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide
PubChem CID116651976
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC NameN-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide
SMILESCN(C(=O)c1csc([N+](=O)[O-])c1)C(CN)C1CC1
InChIInChI=1S/C11H15N3O3S/c1-13(9(5-12)7-2-3-7)11(15)8-4-10(14(16)17)18-6-8/h4,6-7,9H,2-3,5,12H2,1H3
InChIKeyDSOMKSZFVPXQEB-UHFFFAOYSA-N
XLogP1.47
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.47
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-amino-1-cyclopropylethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 116651849
N-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrofuran-2-carboxamide
CID 116651623
N-(2-amino-1-cyclopropylethyl)-3-hydroxy-N-methylbenzamide
CID 116651907
N-methyl-5-nitro-N-piperidin-4-ylthiophene-3-carboxamide;hydrochloride
CID 119443414
N-(2-amino-1-cyclopropylethyl)-N-methylthiadiazole-4-carboxamide
CID 116652070
N-(2-amino-1-cyclopropylethyl)-N,5-dimethylpyridine-3-carboxamide
CID 116652008
N-(2-amino-1-cyclopropylethyl)-N-methyl-2-oxo-1H-pyridine-4-carboxamide
CID 114039801
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-5-nitrothiophene-3-carboxamide
CID 61231125
5-[oxido(oxo)(15N)(15N)azaniumyl]thiophene-3-carboxamide
CID 10535215
(R)-cyclopropyl-(5-nitrothiophen-3-yl)methanamine
CID 131198377
5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylthiophene-3-carboxamide
CID 106626706
N-(2-amino-1-cyclopropylethyl)-3-hydroxy-N,2-dimethylbenzamide
CID 116652032

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide (CID 116651976) is N-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide is CN(C(=O)c1csc([N+](=O)[O-])c1)C(CN)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide?
The InChIKey is DSOMKSZFVPXQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-13(9(5-12)7-2-3-7)11(15)8-4-10(14(16)17)18-6-8/h4,6-7,9H,2-3,5,12H2,1H3.
What are the key properties of N-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide?
N-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide has a molecular weight of 269.33 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrothiophene-3-carboxamide is sourced from PubChem (CID 116651976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).