5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide

C13H12BrNO2S — CID 110902407

IUPAC5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1ccccc1CO)c1csc(Br)c1
InChIInChI=1S/C13H12BrNO2S/c14-12-5-11(8-18-12)13(17)15-6-9-3-1-2-4-10(9)7-16/h1-5,8,16H,6-7H2,(H,15,17)
InChIKeyXLHHVFPWFMJJCG-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.93
Rot. Bonds4

About 5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide

5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide (PubChem CID 110902407) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide
PubChem CID110902407
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide
SMILESO=C(NCc1ccccc1CO)c1csc(Br)c1
InChIInChI=1S/C13H12BrNO2S/c14-12-5-11(8-18-12)13(17)15-6-9-3-1-2-4-10(9)7-16/h1-5,8,16H,6-7H2,(H,15,17)
InChIKeyXLHHVFPWFMJJCG-UHFFFAOYSA-N
XLogP2.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[(2-ethylphenyl)methyl]thiophene-3-carboxamide
CID 64695293
5-bromo-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
CID 43424452
4-acetyl-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide
CID 111115313
4-ethyl-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide
CID 110902443
3-N-[[2-(hydroxymethyl)phenyl]methyl]-1-N-propylbenzene-1,3-dicarboxamide
CID 111458178
3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
CID 62884007
5-bromo-N-(2-bromoprop-2-enyl)thiophene-3-carboxamide
CID 115594394
5-bromo-N-[[3-(methylsulfamoyl)phenyl]methyl]thiophene-3-carboxamide
CID 34646544
5-bromo-N-[2-[(4-methylbenzoyl)amino]ethyl]thiophene-3-carboxamide
CID 60964591
N-(2-amino-2-hydroxyiminoethyl)-5-bromothiophene-3-carboxamide
CID 107965115
5-bromo-N-[(3-methyl-2-pyridinyl)methyl]thiophene-3-carboxamide
CID 63310048
N-[[2-(hydroxymethyl)phenyl]methyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 110909083

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide (CID 110902407) is 5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide is O=C(NCc1ccccc1CO)c1csc(Br)c1.
What is the InChIKey of 5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide?
The InChIKey is XLHHVFPWFMJJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c14-12-5-11(8-18-12)13(17)15-6-9-3-1-2-4-10(9)7-16/h1-5,8,16H,6-7H2,(H,15,17).
What are the key properties of 5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide?
5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide has a molecular weight of 326.22 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-(hydroxymethyl)phenyl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 110902407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).