5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide

C24H42BrNO5S — CID 171471400

IUPAC5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
SMILESCOCCOCCOCCOCCCCCCCCCCCCNC(=O)c1csc(Br)c1
InChIInChI=1S/C24H42BrNO5S/c1-28-14-15-30-18-19-31-17-16-29-13-11-9-7-5-3-2-4-6-8-10-12-26-24(27)22-20-23(25)32-21-22/h20-21H,2-19H2,1H3,(H,26,27)
InChIKeyBQBDDTWMMFPPHY-UHFFFAOYSA-N
MW536.57 g/mol
LogP5.84
Rot. Bonds23

About 5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide

5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide (PubChem CID 171471400) has the molecular formula C24H42BrNO5S and a molecular weight of 536.57 g/mol. Its IUPAC name is 5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
PubChem CID171471400
Molecular FormulaC24H42BrNO5S
Molecular Weight536.57 g/mol
Exact Mass535.20
IUPAC Name5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
SMILESCOCCOCCOCCOCCCCCCCCCCCCNC(=O)c1csc(Br)c1
InChIInChI=1S/C24H42BrNO5S/c1-28-14-15-30-18-19-31-17-16-29-13-11-9-7-5-3-2-4-6-8-10-12-26-24(27)22-20-23(25)32-21-22/h20-21H,2-19H2,1H3,(H,26,27)
InChIKeyBQBDDTWMMFPPHY-UHFFFAOYSA-N
XLogP5.84
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide (CID 171471400) is 5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide is COCCOCCOCCOCCCCCCCCCCCCNC(=O)c1csc(Br)c1.
What is the InChIKey of 5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
The InChIKey is BQBDDTWMMFPPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42BrNO5S/c1-28-14-15-30-18-19-31-17-16-29-13-11-9-7-5-3-2-4-6-8-10-12-26-24(27)22-20-23(25)32-21-22/h20-21H,2-19H2,1H3,(H,26,27).
What are the key properties of 5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide has a molecular weight of 536.57 g/mol, XLogP of 5.84, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide is sourced from PubChem (CID 171471400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).