5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide

C12H18BrNO2S — CID 103825053

IUPAC5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC(C)(C)CCO)sc1Br
InChIInChI=1S/C12H18BrNO2S/c1-8-6-9(17-10(8)13)11(16)14-7-12(2,3)4-5-15/h6,15H,4-5,7H2,1-3H3,(H,14,16)
InChIKeyWRIRIPINBSYOQX-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.96
Rot. Bonds5

About 5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide

5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide (PubChem CID 103825053) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide
PubChem CID103825053
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC(C)(C)CCO)sc1Br
InChIInChI=1S/C12H18BrNO2S/c1-8-6-9(17-10(8)13)11(16)14-7-12(2,3)4-5-15/h6,15H,4-5,7H2,1-3H3,(H,14,16)
InChIKeyWRIRIPINBSYOQX-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-(3-chloro-2,2-dimethylpropyl)-4-methylthiophene-2-carboxamide
CID 115364639
5-bromo-N-(1-hydroxy-3-methylpentan-3-yl)-4-methylthiophene-2-carboxamide
CID 113356537
3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 115427108
5-bromo-4-methyl-N-(2-methyl-2-phenylpropyl)thiophene-2-carboxamide
CID 79986288
5-bromo-N-(2-chloropropyl)-4-methylthiophene-2-carboxamide
CID 114296326
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)thiophene-2-carboxamide
CID 103772360
5-bromo-N-(2-bromopropyl)-4-methylthiophene-2-carboxamide
CID 114308613
5-bromo-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide
CID 115491639
4-ethyl-N-(5-hydroxy-2,2-dimethylpentyl)-5-methylthiophene-2-carboxamide
CID 103899429
5-bromo-N-(2,2-dimethoxyethyl)-4-methylthiophene-2-carboxamide
CID 79989675
5-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylthiophene-2-carboxamide
CID 79965145
N-(5-amino-5-oxopentyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 103896394

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide (CID 103825053) is 5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NCC(C)(C)CCO)sc1Br.
What is the InChIKey of 5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide?
The InChIKey is WRIRIPINBSYOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-8-6-9(17-10(8)13)11(16)14-7-12(2,3)4-5-15/h6,15H,4-5,7H2,1-3H3,(H,14,16).
What are the key properties of 5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide?
5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-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-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 103825053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).