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

C14H22BrNOS — CID 67320548

IUPAC3-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide
SMILESCCCCCC(CC(=O)NC)Cc1ccc(Br)s1
InChIInChI=1S/C14H22BrNOS/c1-3-4-5-6-11(10-14(17)16-2)9-12-7-8-13(15)18-12/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,17)
InChIKeyCFBFFCBTUBOJQV-UHFFFAOYSA-N
MW332.31 g/mol
LogP4.39
Rot. Bonds8

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

3-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide (PubChem CID 67320548) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide
PubChem CID67320548
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC Name3-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide
SMILESCCCCCC(CC(=O)NC)Cc1ccc(Br)s1
InChIInChI=1S/C14H22BrNOS/c1-3-4-5-6-11(10-14(17)16-2)9-12-7-8-13(15)18-12/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,17)
InChIKeyCFBFFCBTUBOJQV-UHFFFAOYSA-N
XLogP4.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide (CID 67320548) is 3-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide is CCCCCC(CC(=O)NC)Cc1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide?
The InChIKey is CFBFFCBTUBOJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-3-4-5-6-11(10-14(17)16-2)9-12-7-8-13(15)18-12/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide?
3-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide has a molecular weight of 332.31 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide is sourced from PubChem (CID 67320548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).