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

C13H9N3O3S — CID 103612213

IUPACN-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H9N3O3S/c14-7-9-1-3-10(4-2-9)8-15-13(17)11-5-6-12(20-11)16(18)19/h1-6H,8H2,(H,15,17)
InChIKeyCWXVBUJUXAMUGF-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.46
Rot. Bonds4

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

N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide (PubChem CID 103612213) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide
PubChem CID103612213
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC NameN-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H9N3O3S/c14-7-9-1-3-10(4-2-9)8-15-13(17)11-5-6-12(20-11)16(18)19/h1-6H,8H2,(H,15,17)
InChIKeyCWXVBUJUXAMUGF-UHFFFAOYSA-N
XLogP2.46
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.46
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-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide
CID 81090025
5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 27052442
5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide
CID 47311870
N-[(4-cyanophenyl)methyl]-4,5-dimethylthiophene-2-carboxamide
CID 60736885
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-[(3-methylthiophen-2-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 32986599
5-nitro-N-pent-4-ynylthiophene-2-carboxamide
CID 103709022
N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
CID 46483671
5-nitro-N-phenacylthiophene-2-carboxamide
CID 106737184
2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324206
N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-5-nitrothiophene-2-carboxamide
CID 55746854
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 31557108

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide (CID 103612213) is N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide is N#Cc1ccc(CNC(=O)c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is CWXVBUJUXAMUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S/c14-7-9-1-3-10(4-2-9)8-15-13(17)11-5-6-12(20-11)16(18)19/h1-6H,8H2,(H,15,17).
What are the key properties of N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide?
N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 287.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 103612213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).