5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide

C12H8Br2INOS — CID 114033134

IUPAC5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide
SMILESO=C(NCc1sccc1Br)c1cc(Br)ccc1I
InChIInChI=1S/C12H8Br2INOS/c13-7-1-2-10(15)8(5-7)12(17)16-6-11-9(14)3-4-18-11/h1-5H,6H2,(H,16,17)
InChIKeyXZVSZQCRMKNDHW-UHFFFAOYSA-N
MW500.98 g/mol
LogP4.81
Rot. Bonds3

About 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide

5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide (PubChem CID 114033134) has the molecular formula C12H8Br2INOS and a molecular weight of 500.98 g/mol. Its IUPAC name is 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide.

Molecular Properties

Compound Name5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide
PubChem CID114033134
Molecular FormulaC12H8Br2INOS
Molecular Weight500.98 g/mol
Exact Mass498.77
IUPAC Name5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide
SMILESO=C(NCc1sccc1Br)c1cc(Br)ccc1I
InChIInChI=1S/C12H8Br2INOS/c13-7-1-2-10(15)8(5-7)12(17)16-6-11-9(14)3-4-18-11/h1-5H,6H2,(H,16,17)
InChIKeyXZVSZQCRMKNDHW-UHFFFAOYSA-N
XLogP4.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-fluorobenzamide
CID 78986020
N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide
CID 113434715
5-bromo-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 79012096
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
N-[(3-bromothiophen-2-yl)methyl]thiophene-2-carboxamide
CID 78985953
5-bromo-2-iodo-N-(pyridin-4-ylmethyl)benzamide
CID 47099593
N-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-fluorobenzamide
CID 78986114
5-bromo-2-iodo-N-(1,2-oxazol-3-ylmethyl)benzamide
CID 103721244
5-bromo-2-iodo-N-[(4-nitrophenyl)methyl]benzamide
CID 60535857
5-chloro-2-iodo-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 52589331
N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoro-5-methylbenzamide
CID 112696487
3-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-methylbenzamide
CID 113460610

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide?
The IUPAC name of 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide (CID 114033134) is 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide.
What is the SMILES notation for 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide?
The canonical SMILES for 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide is O=C(NCc1sccc1Br)c1cc(Br)ccc1I.
What is the InChIKey of 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide?
The InChIKey is XZVSZQCRMKNDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2INOS/c13-7-1-2-10(15)8(5-7)12(17)16-6-11-9(14)3-4-18-11/h1-5H,6H2,(H,16,17).
What are the key properties of 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide?
5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide has a molecular weight of 500.98 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide is sourced from PubChem (CID 114033134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).