2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide

C10H14BrNOS — CID 107905367

IUPAC2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide
SMILESCc1cc(CNC(=O)C(C)Br)sc1C
InChIInChI=1S/C10H14BrNOS/c1-6-4-9(14-8(6)3)5-12-10(13)7(2)11/h4,7H,5H2,1-3H3,(H,12,13)
InChIKeyKUWJVWWBBQNFOF-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.76
Rot. Bonds3

About 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide

2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide (PubChem CID 107905367) has the molecular formula C10H14BrNOS and a molecular weight of 276.20 g/mol. Its IUPAC name is 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide
PubChem CID107905367
Molecular FormulaC10H14BrNOS
Molecular Weight276.20 g/mol
Exact Mass275.00
IUPAC Name2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide
SMILESCc1cc(CNC(=O)C(C)Br)sc1C
InChIInChI=1S/C10H14BrNOS/c1-6-4-9(14-8(6)3)5-12-10(13)7(2)11/h4,7H,5H2,1-3H3,(H,12,13)
InChIKeyKUWJVWWBBQNFOF-UHFFFAOYSA-N
XLogP2.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide?
The IUPAC name of 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide (CID 107905367) is 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide.
What is the SMILES notation for 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide?
The canonical SMILES for 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide is Cc1cc(CNC(=O)C(C)Br)sc1C.
What is the InChIKey of 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide?
The InChIKey is KUWJVWWBBQNFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS/c1-6-4-9(14-8(6)3)5-12-10(13)7(2)11/h4,7H,5H2,1-3H3,(H,12,13).
What are the key properties of 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide?
2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide has a molecular weight of 276.20 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide is sourced from PubChem (CID 107905367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).