N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide

C9H9BrN2OS — CID 78996324

IUPACN-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide
SMILESCC(C#N)C(=O)NCc1sccc1Br
InChIInChI=1S/C9H9BrN2OS/c1-6(4-11)9(13)12-5-8-7(10)2-3-14-8/h2-3,6H,5H2,1H3,(H,12,13)
InChIKeyPUCNNDIMSOGQQZ-UHFFFAOYSA-N
MW273.16 g/mol
LogP2.29
Rot. Bonds3

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

N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide (PubChem CID 78996324) has the molecular formula C9H9BrN2OS and a molecular weight of 273.16 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide
PubChem CID78996324
Molecular FormulaC9H9BrN2OS
Molecular Weight273.16 g/mol
Exact Mass271.96
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide
SMILESCC(C#N)C(=O)NCc1sccc1Br
InChIInChI=1S/C9H9BrN2OS/c1-6(4-11)9(13)12-5-8-7(10)2-3-14-8/h2-3,6H,5H2,1H3,(H,12,13)
InChIKeyPUCNNDIMSOGQQZ-UHFFFAOYSA-N
XLogP2.29
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(3-bromothiophen-2-yl)methyl]-3-methylbutanamide;hydrochloride
CID 119309779
2-amino-N-[(3-bromothiophen-2-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120987993
N-[(3-bromothiophen-2-yl)methyl]-2-hydroxy-2-phenylacetamide
CID 103717860
3-[(3-bromothiophen-2-yl)methylamino]butanenitrile
CID 78924538
3-[(3-bromothiophen-2-yl)methyl]-1,1-diethylurea
CID 78986182
N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide
CID 78986047
N-[(3-bromothiophen-2-yl)methyl]-1-cyanocyclobutane-1-carboxamide
CID 78994573
N-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide
CID 78985808
N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide
CID 106592019
N-[(3-bromothiophen-2-yl)methyl]pentanamide
CID 78986100
2-[(3-bromothiophen-2-yl)methylamino]-N-(ethylcarbamoyl)propanamide
CID 78983667
N-[(3-bromothiophen-2-yl)methyl]-2-(4-cyanophenoxy)acetamide
CID 78986000

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide (CID 78996324) is N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide is CC(C#N)C(=O)NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide?
The InChIKey is PUCNNDIMSOGQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2OS/c1-6(4-11)9(13)12-5-8-7(10)2-3-14-8/h2-3,6H,5H2,1H3,(H,12,13).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide?
N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide has a molecular weight of 273.16 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide is sourced from PubChem (CID 78996324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).