N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide

C27H20BrN3OS — CID 3901390

IUPACN-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C27H20BrN3OS/c28-22-13-11-21(12-14-22)25-15-23(20-9-5-2-6-10-20)24(16-29)27(31-25)33-18-26(32)30-17-19-7-3-1-4-8-19/h1-15H,17-18H2,(H,30,32)
InChIKeyZCEFTEJFLDRJNR-UHFFFAOYSA-N
MW514.45 g/mol
LogP6.46
Rot. Bonds7

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

N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide (PubChem CID 3901390) has the molecular formula C27H20BrN3OS and a molecular weight of 514.45 g/mol. Its IUPAC name is N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide
PubChem CID3901390
Molecular FormulaC27H20BrN3OS
Molecular Weight514.45 g/mol
Exact Mass513.05
IUPAC NameN-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C27H20BrN3OS/c28-22-13-11-21(12-14-22)25-15-23(20-9-5-2-6-10-20)24(16-29)27(31-25)33-18-26(32)30-17-19-7-3-1-4-8-19/h1-15H,17-18H2,(H,30,32)
InChIKeyZCEFTEJFLDRJNR-UHFFFAOYSA-N
XLogP6.46
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 3104342
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3128693
2-benzylsulfanyl-6-(4-bromophenyl)-4-phenylpyridine-3-carbonitrile
CID 3125938
6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3613815
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 1405540
6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile
CID 3326274
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3123147
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-cyclohexylacetamide
CID 3125700
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3127725
N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227808
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3133404

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide (CID 3901390) is N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide is N#Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1SCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is ZCEFTEJFLDRJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3OS/c28-22-13-11-21(12-14-22)25-15-23(20-9-5-2-6-10-20)24(16-29)27(31-25)33-18-26(32)30-17-19-7-3-1-4-8-19/h1-15H,17-18H2,(H,30,32).
What are the key properties of N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide?
N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 514.45 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 3901390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).