5-nitro-N-pent-4-ynylthiophene-2-carboxamide

C10H10N2O3S — CID 103709022

IUPAC5-nitro-N-pent-4-ynylthiophene-2-carboxamide
SMILESC#CCCCNC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H10N2O3S/c1-2-3-4-7-11-10(13)8-5-6-9(16-8)12(14)15/h1,5-6H,3-4,7H2,(H,11,13)
InChIKeyOIKPJIQCQZKFPB-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.80
Rot. Bonds5

About 5-nitro-N-pent-4-ynylthiophene-2-carboxamide

5-nitro-N-pent-4-ynylthiophene-2-carboxamide (PubChem CID 103709022) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 5-nitro-N-pent-4-ynylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-pent-4-ynylthiophene-2-carboxamide
PubChem CID103709022
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name5-nitro-N-pent-4-ynylthiophene-2-carboxamide
SMILESC#CCCCNC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H10N2O3S/c1-2-3-4-7-11-10(13)8-5-6-9(16-8)12(14)15/h1,5-6H,3-4,7H2,(H,11,13)
InChIKeyOIKPJIQCQZKFPB-UHFFFAOYSA-N
XLogP1.80
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-hex-5-ynylthiophene-2-carboxamide
CID 103757974
5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid
CID 106216658
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide
CID 115636478
N-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 79040020
N-[2-(4-methoxyphenoxy)ethyl]-5-nitrothiophene-2-carboxamide
CID 41442761
N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide
CID 81090025
N-[2-(2-fluorophenoxy)ethyl]-5-nitrothiophene-2-carboxamide
CID 18113604
N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 103612213
5-nitro-N-pent-4-ynylpyridine-2-carboxamide
CID 162753441
N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
CID 103899714
N-hex-5-ynylthiophene-2-carboxamide
CID 103758137

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-pent-4-ynylthiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-pent-4-ynylthiophene-2-carboxamide (CID 103709022) is 5-nitro-N-pent-4-ynylthiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-pent-4-ynylthiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-pent-4-ynylthiophene-2-carboxamide is C#CCCCNC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 5-nitro-N-pent-4-ynylthiophene-2-carboxamide?
The InChIKey is OIKPJIQCQZKFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-2-3-4-7-11-10(13)8-5-6-9(16-8)12(14)15/h1,5-6H,3-4,7H2,(H,11,13).
What are the key properties of 5-nitro-N-pent-4-ynylthiophene-2-carboxamide?
5-nitro-N-pent-4-ynylthiophene-2-carboxamide has a molecular weight of 238.27 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-pent-4-ynylthiophene-2-carboxamide is sourced from PubChem (CID 103709022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).