(2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide

C10H11BrN2OS — CID 42352885

IUPAC(2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
SMILESCc1sc(NC(=O)[C@H](C)Br)c(C#N)c1C
InChIInChI=1S/C10H11BrN2OS/c1-5-7(3)15-10(8(5)4-12)13-9(14)6(2)11/h6H,1-3H3,(H,13,14)/t6-/m0/s1
InChIKeyVZMXUQCNOHGXKK-LURJTMIESA-N
MW287.18 g/mol
LogP2.96
Rot. Bonds2

About (2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide

(2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide (PubChem CID 42352885) has the molecular formula C10H11BrN2OS and a molecular weight of 287.18 g/mol. Its IUPAC name is (2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
PubChem CID42352885
Molecular FormulaC10H11BrN2OS
Molecular Weight287.18 g/mol
Exact Mass285.98
IUPAC Name(2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
SMILESCc1sc(NC(=O)[C@H](C)Br)c(C#N)c1C
InChIInChI=1S/C10H11BrN2OS/c1-5-7(3)15-10(8(5)4-12)13-9(14)6(2)11/h6H,1-3H3,(H,13,14)/t6-/m0/s1
InChIKeyVZMXUQCNOHGXKK-LURJTMIESA-N
XLogP2.96
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496468
(2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide
CID 61254808
(3-cyano-4,5-dimethylthiophen-2-yl)urea
CID 130621892
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-hydroxypentanamide
CID 79193048
3-amino-4-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 64894203
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide
CID 30659767
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,5-dimethylbenzamide
CID 969407
2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 61252850
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-methyl-2-(methylamino)propanamide
CID 55122081
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide
CID 903532
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-iodoacetamide
CID 64787572
(2S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-cyclopropylpropanamide
CID 112735307

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide?
The IUPAC name of (2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide (CID 42352885) is (2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide.
What is the SMILES notation for (2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide?
The canonical SMILES for (2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide is Cc1sc(NC(=O)[C@H](C)Br)c(C#N)c1C.
What is the InChIKey of (2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide?
The InChIKey is VZMXUQCNOHGXKK-LURJTMIESA-N. The full InChI is InChI=1S/C10H11BrN2OS/c1-5-7(3)15-10(8(5)4-12)13-9(14)6(2)11/h6H,1-3H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide?
(2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide has a molecular weight of 287.18 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide is sourced from PubChem (CID 42352885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).