5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide

C9H12BrNO2S — CID 104981493

IUPAC5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1ccc(Br)s1
InChIInChI=1S/C9H12BrNO2S/c1-2-6(5-12)11-9(13)7-3-4-8(10)14-7/h3-4,6,12H,2,5H2,1H3,(H,11,13)/t6-/m0/s1
InChIKeyRMNHUSNHPSHHKX-LURJTMIESA-N
MW278.17 g/mol
LogP2.01
Rot. Bonds4

About 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide

5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide (PubChem CID 104981493) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide
PubChem CID104981493
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1ccc(Br)s1
InChIInChI=1S/C9H12BrNO2S/c1-2-6(5-12)11-9(13)7-3-4-8(10)14-7/h3-4,6,12H,2,5H2,1H3,(H,11,13)/t6-/m0/s1
InChIKeyRMNHUSNHPSHHKX-LURJTMIESA-N
XLogP2.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 65193455
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5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide
CID 115647089
5-bromo-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 95040081
N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide
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5-bromo-N-(2-ethylbutyl)thiophene-2-carboxamide
CID 84545370
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 107822531
5-bromo-N-(1-chloro-3-methylbutan-2-yl)thiophene-2-carboxamide
CID 114305407
N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43393191
2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid
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5-bromo-N-(1-cyanoethyl)thiophene-2-carboxamide
CID 61121832

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide (CID 104981493) is 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide is CC[C@@H](CO)NC(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide?
The InChIKey is RMNHUSNHPSHHKX-LURJTMIESA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-2-6(5-12)11-9(13)7-3-4-8(10)14-7/h3-4,6,12H,2,5H2,1H3,(H,11,13)/t6-/m0/s1.
What are the key properties of 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide has a molecular weight of 278.17 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 104981493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).