2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide

C18H21BrN2O2S — CID 3683864

IUPAC2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide
SMILESCCOCCCNC(=O)c1cccnc1SCc1cccc(Br)c1
InChIInChI=1S/C18H21BrN2O2S/c1-2-23-11-5-10-20-17(22)16-8-4-9-21-18(16)24-13-14-6-3-7-15(19)12-14/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,20,22)
InChIKeyALEWYUMPQQMTQB-UHFFFAOYSA-N
MW409.35 g/mol
LogP4.29
Rot. Bonds9

About 2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide

2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide (PubChem CID 3683864) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide
PubChem CID3683864
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide
SMILESCCOCCCNC(=O)c1cccnc1SCc1cccc(Br)c1
InChIInChI=1S/C18H21BrN2O2S/c1-2-23-11-5-10-20-17(22)16-8-4-9-21-18(16)24-13-14-6-3-7-15(19)12-14/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,20,22)
InChIKeyALEWYUMPQQMTQB-UHFFFAOYSA-N
XLogP4.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 16719157
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 4249714
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate
CID 4249713
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)urea
CID 108898807
N-(3-ethoxypropyl)-2-hydrazinylpyridine-3-carboxamide
CID 62243078
4-bromo-N-(3-ethoxypropyl)-2-fluorobenzamide
CID 24691532
2,4-dibromo-N-(3-ethoxypropyl)benzamide
CID 103882188
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113228028
N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 55976011
2-(2-ethoxyethylcarbamoyl)pyridine-3-carboxylic acid
CID 63615728
2-bromo-N-(3-ethoxypropyl)-5-fluorobenzamide
CID 24703752
N-[3-[benzyl(methyl)amino]propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55756710

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide (CID 3683864) is 2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide is CCOCCCNC(=O)c1cccnc1SCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide?
The InChIKey is ALEWYUMPQQMTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c1-2-23-11-5-10-20-17(22)16-8-4-9-21-18(16)24-13-14-6-3-7-15(19)12-14/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,20,22).
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide?
2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide has a molecular weight of 409.35 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide is sourced from PubChem (CID 3683864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).