N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide

C12H9BrINO2S — CID 113434715

IUPACN-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide
SMILESO=C(NCc1sccc1Br)c1ccc(I)c(O)c1
InChIInChI=1S/C12H9BrINO2S/c13-8-3-4-18-11(8)6-15-12(17)7-1-2-9(14)10(16)5-7/h1-5,16H,6H2,(H,15,17)
InChIKeyKALSMSSYHMDAHJ-UHFFFAOYSA-N
MW438.08 g/mol
LogP3.75
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide

N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide (PubChem CID 113434715) has the molecular formula C12H9BrINO2S and a molecular weight of 438.08 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide
PubChem CID113434715
Molecular FormulaC12H9BrINO2S
Molecular Weight438.08 g/mol
Exact Mass436.86
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide
SMILESO=C(NCc1sccc1Br)c1ccc(I)c(O)c1
InChIInChI=1S/C12H9BrINO2S/c13-8-3-4-18-11(8)6-15-12(17)7-1-2-9(14)10(16)5-7/h1-5,16H,6H2,(H,15,17)
InChIKeyKALSMSSYHMDAHJ-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.08
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide
CID 114033134
N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49164156
3-hydroxy-4-iodo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 104628303
N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide
CID 115598108
3-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-methylbenzamide
CID 113460610
4-bromo-3-hydroxy-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 103872542
N-[(3-bromothiophen-2-yl)methyl]thiophene-2-carboxamide
CID 78985953
N-[(3-bromothiophen-2-yl)methyl]-1,3-thiazole-5-carboxamide
CID 103632444
N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide
CID 78986104
N-[(3-bromothiophen-2-yl)methyl]-6-fluoropyridine-3-carboxamide
CID 78962520
N-[(3-bromothiophen-2-yl)methyl]-2-hydroxy-5-methoxybenzamide
CID 78986095
5-[(3-bromothiophen-2-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 78925537

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide (CID 113434715) is N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide is O=C(NCc1sccc1Br)c1ccc(I)c(O)c1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide?
The InChIKey is KALSMSSYHMDAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrINO2S/c13-8-3-4-18-11(8)6-15-12(17)7-1-2-9(14)10(16)5-7/h1-5,16H,6H2,(H,15,17).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide?
N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide has a molecular weight of 438.08 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide is sourced from PubChem (CID 113434715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).