N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide

C13H10BrClINOS — CID 103220862

IUPACN-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
SMILESCN(Cc1csc(Br)c1)C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H10BrClINOS/c1-17(6-8-4-12(14)19-7-8)13(18)9-2-3-11(16)10(15)5-9/h2-5,7H,6H2,1H3
InChIKeyZXVGZWCMUHEKLV-UHFFFAOYSA-N
MW470.56 g/mol
LogP5.04
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide

N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide (PubChem CID 103220862) has the molecular formula C13H10BrClINOS and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
PubChem CID103220862
Molecular FormulaC13H10BrClINOS
Molecular Weight470.56 g/mol
Exact Mass468.84
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
SMILESCN(Cc1csc(Br)c1)C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H10BrClINOS/c1-17(6-8-4-12(14)19-7-8)13(18)9-2-3-11(16)10(15)5-9/h2-5,7H,6H2,1H3
InChIKeyZXVGZWCMUHEKLV-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

4-bromo-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzamide
CID 81295413
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220863
N-[(3-bromophenyl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220856
N-[(5-bromothiophen-3-yl)methyl]-4-cyano-N-methylbenzamide
CID 47389178
N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-N,3-dimethylbenzamide
CID 63210432
N-[(5-bromothiophen-3-yl)methyl]-2,5-dichloro-N-methylbenzamide
CID 47389181
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethylbenzamide
CID 54983720
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-6-oxopyran-3-carboxamide
CID 54987070
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide
CID 107025971
N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-N-methylbenzamide
CID 54983997
N-[(5-bromothiophen-3-yl)methyl]-4-chloro-N-methylpyridine-3-carboxamide
CID 81226605
4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide
CID 61409579

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide (CID 103220862) is N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide is CN(Cc1csc(Br)c1)C(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide?
The InChIKey is ZXVGZWCMUHEKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClINOS/c1-17(6-8-4-12(14)19-7-8)13(18)9-2-3-11(16)10(15)5-9/h2-5,7H,6H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide?
N-[(5-bromothiophen-3-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-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide is sourced from PubChem (CID 103220862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).