N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide

C10H15N3O3S — CID 119497617

IUPACN-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCCC(C)N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O3S/c1-6(11)3-4-12-10(14)9-5-8(13(15)16)7(2)17-9/h5-6H,3-4,11H2,1-2H3,(H,12,14)
InChIKeyPUKBGHIJDYWPMV-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.43
Rot. Bonds5

About N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide

N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 119497617) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID119497617
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC NameN-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCCC(C)N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O3S/c1-6(11)3-4-12-10(14)9-5-8(13(15)16)7(2)17-9/h5-6H,3-4,11H2,1-2H3,(H,12,14)
InChIKeyPUKBGHIJDYWPMV-UHFFFAOYSA-N
XLogP1.43
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
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'}

Analyze N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111472003
N-(3-aminobutyl)-4,5-dimethylthiophene-2-carboxamide
CID 65239032
5-methyl-N-[3-(methylamino)propyl]-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119432221
N-(2-amino-2-methylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119628583
N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 46443466
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 111697277
N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 46671339
N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119659634
5-methyl-4-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
CID 46587109
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111441379
N-(2-cyclopentyl-2-hydroxyethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111425705

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide (CID 119497617) is N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)NCCC(C)N)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is PUKBGHIJDYWPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-6(11)3-4-12-10(14)9-5-8(13(15)16)7(2)17-9/h5-6H,3-4,11H2,1-2H3,(H,12,14).
What are the key properties of N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide?
N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 257.31 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 119497617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).