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

C24H42BrNO5S — CID 171471409

IUPAC4-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
SMILESCOCCOCCOCCOCCCCCCCCCCCCNC(=O)c1cscc1Br
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)22-20-32-21-23(22)25/h20-21H,2-19H2,1H3,(H,26,27)
InChIKeyQQDPVEWEOPQTEL-UHFFFAOYSA-N
MW536.57 g/mol
LogP5.84
Rot. Bonds23

About 4-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide

4-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide (PubChem CID 171471409) has the molecular formula C24H42BrNO5S and a molecular weight of 536.57 g/mol. Its IUPAC name is 4-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
PubChem CID171471409
Molecular FormulaC24H42BrNO5S
Molecular Weight536.57 g/mol
Exact Mass535.20
IUPAC Name4-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
SMILESCOCCOCCOCCOCCCCCCCCCCCCNC(=O)c1cscc1Br
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)22-20-32-21-23(22)25/h20-21H,2-19H2,1H3,(H,26,27)
InChIKeyQQDPVEWEOPQTEL-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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Related Compounds

N-[12-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
CID 171471379
N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]-4-methylthiophene-3-carboxamide
CID 171471389
N-[12-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
CID 171471394
N-[12-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
CID 171471399
5-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
CID 171471400
N-[12-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
CID 171471405
N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
CID 171471408
N-[12-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
CID 171471410
N-[6-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]thiophene-3-carboxamide
CID 166154691
N-[6-(2-ethoxyethoxy)-3,3,5,5-tetramethylhexyl]-4-methylthiophene-3-carboxamide
CID 167233678
N-[9-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]nonyl]thiophene-3-carboxamide
CID 171471382
N-[12-[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide
CID 171471387

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
The IUPAC name of 4-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide (CID 171471409) is 4-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
The canonical SMILES for 4-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide is COCCOCCOCCOCCCCCCCCCCCCNC(=O)c1cscc1Br.
What is the InChIKey of 4-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
The InChIKey is QQDPVEWEOPQTEL-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)22-20-32-21-23(22)25/h20-21H,2-19H2,1H3,(H,26,27).
What are the key properties of 4-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide?
4-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 4-bromo-N-[12-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl]thiophene-3-carboxamide is sourced from PubChem (CID 171471409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).