5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide

C12H18BrNO2S — CID 79990049

IUPAC5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(CO)CC(C)C)sc1Br
InChIInChI=1S/C12H18BrNO2S/c1-7(2)4-9(6-15)14-12(16)10-5-8(3)11(13)17-10/h5,7,9,15H,4,6H2,1-3H3,(H,14,16)
InChIKeyXDNJKOUPVZWMLY-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.96
Rot. Bonds5

About 5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide

5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide (PubChem CID 79990049) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide
PubChem CID79990049
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(CO)CC(C)C)sc1Br
InChIInChI=1S/C12H18BrNO2S/c1-7(2)4-9(6-15)14-12(16)10-5-8(3)11(13)17-10/h5,7,9,15H,4,6H2,1-3H3,(H,14,16)
InChIKeyXDNJKOUPVZWMLY-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)thiophene-2-carboxamide
CID 61247480
5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-carboxamide
CID 83178239
N-[(2S)-1-aminopropan-2-yl]-5-bromo-4-methylthiophene-2-carboxamide;hydrochloride
CID 130662551
5-bromo-N-(4-methoxybutan-2-yl)-4-methylthiophene-2-carboxamide
CID 79936109
5-bromo-N-[1-(dimethylamino)propan-2-yl]-4-methylthiophene-2-carboxamide
CID 82939691
3-amino-5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-2-methylbenzamide
CID 107872505
5-bromo-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 79926896
5-bromo-N-(2-bromopropyl)-4-methylthiophene-2-carboxamide
CID 114308613
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981900
(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981541
5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)thiophene-2-carboxamide
CID 61247076
5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylthiophene-2-carboxamide
CID 79947234

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide (CID 79990049) is 5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NC(CO)CC(C)C)sc1Br.
What is the InChIKey of 5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide?
The InChIKey is XDNJKOUPVZWMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-7(2)4-9(6-15)14-12(16)10-5-8(3)11(13)17-10/h5,7,9,15H,4,6H2,1-3H3,(H,14,16).
What are the key properties of 5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide?
5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide has a molecular weight of 320.25 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79990049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).