N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide

C29H24BrN3O2S — CID 3165431

IUPACN-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide
SMILESCCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC(C)C(=O)Nc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C29H24BrN3O2S/c1-3-35-24-15-9-21(10-16-24)27-17-25(20-7-5-4-6-8-20)26(18-31)29(33-27)36-19(2)28(34)32-23-13-11-22(30)12-14-23/h4-17,19H,3H2,1-2H3,(H,32,34)
InChIKeyIBXFUTPHBJTBQP-UHFFFAOYSA-N
MW558.50 g/mol
LogP7.57
Rot. Bonds8

About N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide

N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide (PubChem CID 3165431) has the molecular formula C29H24BrN3O2S and a molecular weight of 558.50 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide
PubChem CID3165431
Molecular FormulaC29H24BrN3O2S
Molecular Weight558.50 g/mol
Exact Mass557.08
IUPAC NameN-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide
SMILESCCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC(C)C(=O)Nc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C29H24BrN3O2S/c1-3-35-24-15-9-21(10-16-24)27-17-25(20-7-5-4-6-8-20)26(18-31)29(33-27)36-19(2)28(34)32-23-13-11-22(30)12-14-23/h4-17,19H,3H2,1-2H3,(H,32,34)
InChIKeyIBXFUTPHBJTBQP-UHFFFAOYSA-N
XLogP7.57
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.50
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3123152
(2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 40582582
(2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40582580
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 40591536
N-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide
CID 3355833
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25048922
N-(3-chlorophenyl)-2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 3165465
ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 3166823
2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3125947
(2R)-2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
CID 99129782
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 3127704

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide (CID 3165431) is N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide is CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC(C)C(=O)Nc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is IBXFUTPHBJTBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3O2S/c1-3-35-24-15-9-21(10-16-24)27-17-25(20-7-5-4-6-8-20)26(18-31)29(33-27)36-19(2)28(34)32-23-13-11-22(30)12-14-23/h4-17,19H,3H2,1-2H3,(H,32,34).
What are the key properties of N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide?
N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 558.50 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 3165431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).