N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide

C9H12BrNOS — CID 131134392

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1csc(Br)c1
InChIInChI=1S/C9H12BrNOS/c1-6(2)9(12)11-4-7-3-8(10)13-5-7/h3,5-6H,4H2,1-2H3,(H,11,12)
InChIKeyMQRIKLQXWZTKTJ-UHFFFAOYSA-N
MW262.17 g/mol
LogP2.78
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide

N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide (PubChem CID 131134392) has the molecular formula C9H12BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide
PubChem CID131134392
Molecular FormulaC9H12BrNOS
Molecular Weight262.17 g/mol
Exact Mass260.98
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1csc(Br)c1
InChIInChI=1S/C9H12BrNOS/c1-6(2)9(12)11-4-7-3-8(10)13-5-7/h3,5-6H,4H2,1-2H3,(H,11,12)
InChIKeyMQRIKLQXWZTKTJ-UHFFFAOYSA-N
XLogP2.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide
CID 94025627
(2S)-2-amino-N-[(5-bromothiophen-3-yl)methyl]butanamide;hydrochloride
CID 119294090
4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid
CID 84691257
(2R)-2-[(5-bromothiophen-3-yl)methylamino]-N-methylpropanamide
CID 103735729
N-[(5-bromothiophen-3-yl)methyl]propan-2-amine
CID 43431930
N-[(5-bromothiophen-3-yl)methyl]hydroxylamine
CID 82686785
3-[(5-bromothiophen-3-yl)methylamino]-N,N-dimethylbutanamide
CID 115709425
5-bromo-N-[(5-bromothiophen-3-yl)methyl]pentanamide
CID 141389322
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
2-[(5-bromothiophen-3-yl)methylamino]-N,N,4-trimethylpentanamide
CID 43675102
methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate
CID 43689088
methyl 2-[(5-bromothiophen-3-yl)methylamino]acetate
CID 43646902

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide (CID 131134392) is N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide is CC(C)C(=O)NCc1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide?
The InChIKey is MQRIKLQXWZTKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNOS/c1-6(2)9(12)11-4-7-3-8(10)13-5-7/h3,5-6H,4H2,1-2H3,(H,11,12).
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide?
N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide has a molecular weight of 262.17 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide is sourced from PubChem (CID 131134392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).