N-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide

C13H11BrClNOS — CID 54900304

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide
SMILESO=C(NCc1ccc(Br)s1)c1cccc(CCl)c1
InChIInChI=1S/C13H11BrClNOS/c14-12-5-4-11(18-12)8-16-13(17)10-3-1-2-9(6-10)7-15/h1-6H,7-8H2,(H,16,17)
InChIKeyQIOWZIBFVWUNCA-UHFFFAOYSA-N
MW344.66 g/mol
LogP4.18
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide

N-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide (PubChem CID 54900304) has the molecular formula C13H11BrClNOS and a molecular weight of 344.66 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide
PubChem CID54900304
Molecular FormulaC13H11BrClNOS
Molecular Weight344.66 g/mol
Exact Mass342.94
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide
SMILESO=C(NCc1ccc(Br)s1)c1cccc(CCl)c1
InChIInChI=1S/C13H11BrClNOS/c14-12-5-4-11(18-12)8-16-13(17)10-3-1-2-9(6-10)7-15/h1-6H,7-8H2,(H,16,17)
InChIKeyQIOWZIBFVWUNCA-UHFFFAOYSA-N
XLogP4.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.66
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide
CID 106033728
N-[(5-bromothiophen-2-yl)methyl]-2,6-dichloropyridine-4-carboxamide
CID 32778548
3-bromo-N-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]benzamide
CID 32776893
3-(chloromethyl)-N-(1,2-oxazol-3-ylmethyl)benzamide
CID 81170534
4-amino-N-[(5-bromothiophen-2-yl)methyl]-3-iodobenzamide
CID 112750821
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(chloromethyl)benzamide
CID 114138984
N-[(5-bromothiophen-2-yl)methyl]-3-morpholin-4-ylsulfonylbenzamide
CID 32775606
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
CID 113228249
3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide
CID 61140170
N-[(5-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxybenzamide
CID 80979726
N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide
CID 61210778
N-[(5-bromothiophen-2-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 32775594

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide (CID 54900304) is N-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide is O=C(NCc1ccc(Br)s1)c1cccc(CCl)c1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide?
The InChIKey is QIOWZIBFVWUNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNOS/c14-12-5-4-11(18-12)8-16-13(17)10-3-1-2-9(6-10)7-15/h1-6H,7-8H2,(H,16,17).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide?
N-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide has a molecular weight of 344.66 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide is sourced from PubChem (CID 54900304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).