N-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide

C15H16BrNO2S — CID 114313610

IUPACN-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2sccc2C)cc1CBr
InChIInChI=1S/C15H16BrNO2S/c1-3-19-13-5-4-12(8-11(13)9-16)17-15(18)14-10(2)6-7-20-14/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyMEYMQMDXPQRQFN-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.60
Rot. Bonds5

About N-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide

N-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide (PubChem CID 114313610) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is N-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide
PubChem CID114313610
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC NameN-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2sccc2C)cc1CBr
InChIInChI=1S/C15H16BrNO2S/c1-3-19-13-5-4-12(8-11(13)9-16)17-15(18)14-10(2)6-7-20-14/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyMEYMQMDXPQRQFN-UHFFFAOYSA-N
XLogP4.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(bromomethyl)-4-ethoxyphenyl]-4-chlorobenzamide
CID 114313641
2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide
CID 107966149
N-[3-(bromomethyl)-4-ethoxyphenyl]-2-methylpyridine-4-carboxamide
CID 106754238
N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide
CID 114313679
N-[3-(bromomethyl)-4-ethoxyphenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949703
N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide
CID 114313578
N-(1,3-benzothiazol-5-yl)-3-methylthiophene-2-carboxamide
CID 112525687
N-(3-amino-4-methylphenyl)-3-methylthiophene-2-carboxamide
CID 24690358
5-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylthiophene-2-carboxamide
CID 79998079
N-(4-hydroxyphenyl)-3-methylthiophene-2-carboxamide
CID 28739515
2-bromo-5-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
CID 113281020
N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methylfuran-2-carboxamide
CID 114302970

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide (CID 114313610) is N-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide is CCOc1ccc(NC(=O)c2sccc2C)cc1CBr.
What is the InChIKey of N-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is MEYMQMDXPQRQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-3-19-13-5-4-12(8-11(13)9-16)17-15(18)14-10(2)6-7-20-14/h4-8H,3,9H2,1-2H3,(H,17,18).
What are the key properties of N-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide?
N-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 354.27 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 114313610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).