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

C14H11BrN2OS — CID 47042133

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H11BrN2OS/c1-17(8-13-6-12(15)9-19-13)14(18)11-4-2-3-10(5-11)7-16/h2-6,9H,8H2,1H3
InChIKeyZFIPSBUDCIJLME-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.65
Rot. Bonds3

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

N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide (PubChem CID 47042133) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
PubChem CID47042133
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H11BrN2OS/c1-17(8-13-6-12(15)9-19-13)14(18)11-4-2-3-10(5-11)7-16/h2-6,9H,8H2,1H3
InChIKeyZFIPSBUDCIJLME-UHFFFAOYSA-N
XLogP3.65
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide
CID 34867585
N-[(4-bromothiophen-2-yl)methyl]-3-(methoxymethyl)-N-methylbenzamide
CID 47042156
N-(3-bromopropyl)-3-cyano-N-methylbenzamide
CID 106441259
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220863
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide
CID 19458560
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzamide
CID 47421884
3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
CID 18082586
N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide
CID 63531679
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide
CID 54984428
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
N-[(3-cyanophenyl)methyl]-3-hydroxy-N-methylbenzamide
CID 62968287

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide (CID 47042133) is N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide is CN(Cc1cc(Br)cs1)C(=O)c1cccc(C#N)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide?
The InChIKey is ZFIPSBUDCIJLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c1-17(8-13-6-12(15)9-19-13)14(18)11-4-2-3-10(5-11)7-16/h2-6,9H,8H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide?
N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide has a molecular weight of 335.23 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide is sourced from PubChem (CID 47042133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).