N-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide

C13H9IN2O4S — CID 43827438

IUPACN-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide
SMILESO=C(CI)Nc1sc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C13H9IN2O4S/c14-7-10(17)15-13-9(6-11(21-13)16(19)20)12(18)8-4-2-1-3-5-8/h1-6H,7H2,(H,15,17)
InChIKeyRDVBKQNTNMWUBJ-UHFFFAOYSA-N
MW416.20 g/mol
LogP3.26
Rot. Bonds5

About N-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide

N-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide (PubChem CID 43827438) has the molecular formula C13H9IN2O4S and a molecular weight of 416.20 g/mol. Its IUPAC name is N-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide.

Molecular Properties

Compound NameN-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide
PubChem CID43827438
Molecular FormulaC13H9IN2O4S
Molecular Weight416.20 g/mol
Exact Mass415.93
IUPAC NameN-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide
SMILESO=C(CI)Nc1sc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C13H9IN2O4S/c14-7-10(17)15-13-9(6-11(21-13)16(19)20)12(18)8-4-2-1-3-5-8/h1-6H,7H2,(H,15,17)
InChIKeyRDVBKQNTNMWUBJ-UHFFFAOYSA-N
XLogP3.26
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.20
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide?
The IUPAC name of N-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide (CID 43827438) is N-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide.
What is the SMILES notation for N-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide?
The canonical SMILES for N-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide is O=C(CI)Nc1sc([N+](=O)[O-])cc1C(=O)c1ccccc1.
What is the InChIKey of N-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide?
The InChIKey is RDVBKQNTNMWUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN2O4S/c14-7-10(17)15-13-9(6-11(21-13)16(19)20)12(18)8-4-2-1-3-5-8/h1-6H,7H2,(H,15,17).
What are the key properties of N-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide?
N-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide has a molecular weight of 416.20 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzoyl-5-nitrothiophen-2-yl)-2-iodoacetamide is sourced from PubChem (CID 43827438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).