N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide

C10H12BrNOS — CID 78986047

IUPACN-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCc1sccc1Br
InChIInChI=1S/C10H12BrNOS/c1-7(2)5-10(13)12-6-9-8(11)3-4-14-9/h3-5H,6H2,1-2H3,(H,12,13)
InChIKeyAMDMHLWWEPITCF-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.09
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide

N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide (PubChem CID 78986047) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide
PubChem CID78986047
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCc1sccc1Br
InChIInChI=1S/C10H12BrNOS/c1-7(2)5-10(13)12-6-9-8(11)3-4-14-9/h3-5H,6H2,1-2H3,(H,12,13)
InChIKeyAMDMHLWWEPITCF-UHFFFAOYSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]pentanamide
CID 78986100
3-[(3-bromothiophen-2-yl)methyl]-1,1-diethylurea
CID 78986182
N-[(3-bromothiophen-2-yl)methyl]-3-ethylthiophene-2-carboxamide
CID 78985898
N-[(3-bromothiophen-2-yl)methyl]thiophene-2-carboxamide
CID 78985953
(2S)-2-amino-N-[(3-bromothiophen-2-yl)methyl]-3-methylbutanamide;hydrochloride
CID 119309779
N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide
CID 78996324
(E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 78985779
N-[(3-bromothiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 78986080
3-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-methylbenzamide
CID 113460610
2-amino-N-[(3-bromothiophen-2-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120987993
1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea
CID 78983654
4-amino-N-[(3-bromothiophen-2-yl)methyl]-3-methoxybutanamide
CID 103156291

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide (CID 78986047) is N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide?
The InChIKey is AMDMHLWWEPITCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-7(2)5-10(13)12-6-9-8(11)3-4-14-9/h3-5H,6H2,1-2H3,(H,12,13).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide?
N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide has a molecular weight of 274.18 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide is sourced from PubChem (CID 78986047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).