N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide

C13H10BrClINOS — CID 103220863

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H10BrClINOS/c1-17(6-10-5-9(14)7-19-10)13(18)8-2-3-12(16)11(15)4-8/h2-5,7H,6H2,1H3
InChIKeyWGENZAWDSWAEJG-UHFFFAOYSA-N
MW470.56 g/mol
LogP5.04
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide

N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide (PubChem CID 103220863) has the molecular formula C13H10BrClINOS and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
PubChem CID103220863
Molecular FormulaC13H10BrClINOS
Molecular Weight470.56 g/mol
Exact Mass468.84
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H10BrClINOS/c1-17(6-10-5-9(14)7-19-10)13(18)8-2-3-12(16)11(15)4-8/h2-5,7H,6H2,1H3
InChIKeyWGENZAWDSWAEJG-UHFFFAOYSA-N
XLogP5.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220862
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
N-[(3-bromophenyl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220856
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzamide
CID 47421884
N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide
CID 63531679
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide
CID 107026057
N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
CID 47042133
3-chloro-4-iodo-N-methyl-N-propylbenzamide
CID 103736028
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide
CID 55780788
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide
CID 47222468
4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide
CID 48858058
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730250

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide (CID 103220863) is N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide is CN(Cc1cc(Br)cs1)C(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide?
The InChIKey is WGENZAWDSWAEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClINOS/c1-17(6-10-5-9(14)7-19-10)13(18)8-2-3-12(16)11(15)4-8/h2-5,7H,6H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide?
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide has a molecular weight of 470.56 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide is sourced from PubChem (CID 103220863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).