5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide

C15H16BrNO2S — CID 33116029

IUPAC5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide
SMILESO=C(NCCCOCc1ccccc1)c1ccc(Br)s1
InChIInChI=1S/C15H16BrNO2S/c16-14-8-7-13(20-14)15(18)17-9-4-10-19-11-12-5-2-1-3-6-12/h1-3,5-8H,4,9-11H2,(H,17,18)
InChIKeyNRKXXUFUMIJSSW-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.85
Rot. Bonds7

About 5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide

5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide (PubChem CID 33116029) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide
PubChem CID33116029
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide
SMILESO=C(NCCCOCc1ccccc1)c1ccc(Br)s1
InChIInChI=1S/C15H16BrNO2S/c16-14-8-7-13(20-14)15(18)17-9-4-10-19-11-12-5-2-1-3-6-12/h1-3,5-8H,4,9-11H2,(H,17,18)
InChIKeyNRKXXUFUMIJSSW-UHFFFAOYSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide (CID 33116029) is 5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide is O=C(NCCCOCc1ccccc1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide?
The InChIKey is NRKXXUFUMIJSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c16-14-8-7-13(20-14)15(18)17-9-4-10-19-11-12-5-2-1-3-6-12/h1-3,5-8H,4,9-11H2,(H,17,18).
What are the key properties of 5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide?
5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide has a molecular weight of 354.27 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-phenylmethoxypropyl)thiophene-2-carboxamide is sourced from PubChem (CID 33116029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).