N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide

C13H13N3O3S — CID 81090025

IUPACN-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide
SMILESNCc1ccc(CNC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H13N3O3S/c14-7-9-1-3-10(4-2-9)8-15-13(17)11-5-6-12(20-11)16(18)19/h1-6H,7-8,14H2,(H,15,17)
InChIKeyVWZRWOYPYFGOKT-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.05
Rot. Bonds5

About N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide (PubChem CID 81090025) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide
PubChem CID81090025
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide
SMILESNCc1ccc(CNC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H13N3O3S/c14-7-9-1-3-10(4-2-9)8-15-13(17)11-5-6-12(20-11)16(18)19/h1-6H,7-8,14H2,(H,15,17)
InChIKeyVWZRWOYPYFGOKT-UHFFFAOYSA-N
XLogP2.05
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.05
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'}

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Related Compounds

5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 27052442
N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 103612213
5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide
CID 47311870
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-[(3-methylthiophen-2-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 32986599
N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide
CID 115636478
2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324206
[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4651019
benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate
CID 26878197
5-nitro-N-phenacylthiophene-2-carboxamide
CID 106737184
5-nitro-N-pent-4-ynylthiophene-2-carboxamide
CID 103709022
N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-5-nitrothiophene-2-carboxamide
CID 55746854

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide (CID 81090025) is N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide is NCc1ccc(CNC(=O)c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is VWZRWOYPYFGOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c14-7-9-1-3-10(4-2-9)8-15-13(17)11-5-6-12(20-11)16(18)19/h1-6H,7-8,14H2,(H,15,17).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 291.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 81090025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).