5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide

C13H12BrNO2S — CID 95026928

IUPAC5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)c1csc(Br)c1
InChIInChI=1S/C13H12BrNO2S/c14-12-6-10(8-18-12)13(17)15-11(7-16)9-4-2-1-3-5-9/h1-6,8,11,16H,7H2,(H,15,17)/t11-/m1/s1
InChIKeyJVTQKDCBIAJOKK-LLVKDONJSA-N
MW326.22 g/mol
LogP2.97
Rot. Bonds4

About 5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide

5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide (PubChem CID 95026928) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide
PubChem CID95026928
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)c1csc(Br)c1
InChIInChI=1S/C13H12BrNO2S/c14-12-6-10(8-18-12)13(17)15-11(7-16)9-4-2-1-3-5-9/h1-6,8,11,16H,7H2,(H,15,17)/t11-/m1/s1
InChIKeyJVTQKDCBIAJOKK-LLVKDONJSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(3,3-dimethyl-1-phenylbutyl)thiophene-3-carboxamide
CID 63524050
1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide
CID 139248401
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066
N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
CID 175746997
2-[(5-bromothiophene-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357752
2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid
CID 43353217
5-bromo-N-(2,2-dimethyl-1-phenylpropyl)thiophene-3-carboxamide
CID 63523884
3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
CID 62884007
5-bromo-N-(4-hydroxy-3-methylbutan-2-yl)thiophene-3-carboxamide
CID 115734936
3,4-dihydroxy-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103958252
3,4,5-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103772740

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide (CID 95026928) is 5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide is O=C(N[C@H](CO)c1ccccc1)c1csc(Br)c1.
What is the InChIKey of 5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide?
The InChIKey is JVTQKDCBIAJOKK-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c14-12-6-10(8-18-12)13(17)15-11(7-16)9-4-2-1-3-5-9/h1-6,8,11,16H,7H2,(H,15,17)/t11-/m1/s1.
What are the key properties of 5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide?
5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide has a molecular weight of 326.22 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide is sourced from PubChem (CID 95026928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).