N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide

C13H8N2O3S — CID 18147846

IUPACN-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide
SMILESC#Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C13H8N2O3S/c1-2-9-4-3-5-10(8-9)14-13(16)11-6-7-12(19-11)15(17)18/h1,3-8H,(H,14,16)
InChIKeyPLWHMVFUPYYGES-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.89
Rot. Bonds3

About N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide

N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide (PubChem CID 18147846) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide
PubChem CID18147846
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC NameN-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide
SMILESC#Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C13H8N2O3S/c1-2-9-4-3-5-10(8-9)14-13(16)11-6-7-12(19-11)15(17)18/h1,3-8H,(H,14,16)
InChIKeyPLWHMVFUPYYGES-UHFFFAOYSA-N
XLogP2.89
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-(3-iodophenyl)-5-nitrothiophene-2-carboxamide
CID 7688896
2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid
CID 65345874
N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide
CID 29331999
5-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 4791478
N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide
CID 113245227
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide
CID 102740276
1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide
CID 2260257
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide
CID 26593085
3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide
CID 81499843
4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide
CID 31812447
N-(3-ethynylphenyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 60714275

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide (CID 18147846) is N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide is C#Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is PLWHMVFUPYYGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c1-2-9-4-3-5-10(8-9)14-13(16)11-6-7-12(19-11)15(17)18/h1,3-8H,(H,14,16).
What are the key properties of N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide?
N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 272.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 18147846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).