3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide

C12H16BrNO2S — CID 79252920

IUPAC3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
SMILESCC(C)[C@@H](CO)NC(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C12H16BrNO2S/c1-8(2)10(7-15)14-12(16)6-4-9-3-5-11(13)17-9/h3-6,8,10,15H,7H2,1-2H3,(H,14,16)/t10-/m1/s1
InChIKeySERXFZPVOSCCOY-SNVBAGLBSA-N
MW318.24 g/mol
LogP2.66
Rot. Bonds5

About 3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide

3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide (PubChem CID 79252920) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
PubChem CID79252920
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
SMILESCC(C)[C@@H](CO)NC(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C12H16BrNO2S/c1-8(2)10(7-15)14-12(16)6-4-9-3-5-11(13)17-9/h3-6,8,10,15H,7H2,1-2H3,(H,14,16)/t10-/m1/s1
InChIKeySERXFZPVOSCCOY-SNVBAGLBSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide
CID 102914567
(E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 103716625
(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115410076
(E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide
CID 9221155
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 79253158
(E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 113290988
(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115870200
N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 79252809
6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid
CID 77024820
(E)-3-(5-bromothiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 9442219
3-[4-(dimethylamino)phenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252202
3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252922

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
The IUPAC name of 3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide (CID 79252920) is 3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide is CC(C)[C@@H](CO)NC(=O)C=Cc1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
The InChIKey is SERXFZPVOSCCOY-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-8(2)10(7-15)14-12(16)6-4-9-3-5-11(13)17-9/h3-6,8,10,15H,7H2,1-2H3,(H,14,16)/t10-/m1/s1.
What are the key properties of 3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide has a molecular weight of 318.24 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 79252920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).