5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide

C12H9IN2O3S — CID 78948474

IUPAC5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)c1csc(I)c1
InChIInChI=1S/C12H9IN2O3S/c13-11-5-9(7-19-11)12(16)14-6-8-2-1-3-10(4-8)15(17)18/h1-5,7H,6H2,(H,14,16)
InChIKeyNULIFLKDSUNVNQ-UHFFFAOYSA-N
MW388.19 g/mol
LogP3.19
Rot. Bonds4

About 5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide

5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide (PubChem CID 78948474) has the molecular formula C12H9IN2O3S and a molecular weight of 388.19 g/mol. Its IUPAC name is 5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide
PubChem CID78948474
Molecular FormulaC12H9IN2O3S
Molecular Weight388.19 g/mol
Exact Mass387.94
IUPAC Name5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)c1csc(I)c1
InChIInChI=1S/C12H9IN2O3S/c13-11-5-9(7-19-11)12(16)14-6-8-2-1-3-10(4-8)15(17)18/h1-5,7H,6H2,(H,14,16)
InChIKeyNULIFLKDSUNVNQ-UHFFFAOYSA-N
XLogP3.19
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.19
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

3-[[(5-iodothiophene-3-carbonyl)amino]methyl]benzoic acid
CID 79685448
2-iodo-N-[(3-nitrophenyl)methyl]benzamide
CID 47450330
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[[4-(aminomethyl)phenyl]methyl]-5-iodothiophene-3-carboxamide
CID 81090858
N-[(4-fluorophenyl)methyl]-5-iodothiophene-3-carboxamide
CID 78948423
6-chloro-N-[(3-nitrophenyl)methyl]pyridine-3-carboxamide
CID 24903449
2-fluoro-N-[(3-nitrophenyl)methyl]pyridine-4-carboxamide
CID 62308259
6-amino-N-[(3-nitrophenyl)methyl]pyridazine-3-carboxamide
CID 62503346
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
N-[2-(benzylamino)-2-oxoethyl]-5-iodothiophene-3-carboxamide
CID 78948982
N-benzyl-3,5-dinitrobenzamide
CID 4296325

Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide (CID 78948474) is 5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide is O=C(NCc1cccc([N+](=O)[O-])c1)c1csc(I)c1.
What is the InChIKey of 5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide?
The InChIKey is NULIFLKDSUNVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O3S/c13-11-5-9(7-19-11)12(16)14-6-8-2-1-3-10(4-8)15(17)18/h1-5,7H,6H2,(H,14,16).
What are the key properties of 5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide?
5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide has a molecular weight of 388.19 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-[(3-nitrophenyl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 78948474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).