ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate

C31H27N3O4S — CID 3166823

IUPACethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(OCC)cc3)cc(-c3ccccc3)c2C#N)cc1
InChIInChI=1S/C31H27N3O4S/c1-3-37-25-16-12-22(13-17-25)28-18-26(21-8-6-5-7-9-21)27(19-32)30(34-28)39-20-29(35)33-24-14-10-23(11-15-24)31(36)38-4-2/h5-18H,3-4,20H2,1-2H3,(H,33,35)
InChIKeyXUZFNFOJEUCKBM-UHFFFAOYSA-N
MW537.64 g/mol
LogP6.59
Rot. Bonds10

About ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3166823) has the molecular formula C31H27N3O4S and a molecular weight of 537.64 g/mol. Its IUPAC name is ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
PubChem CID3166823
Molecular FormulaC31H27N3O4S
Molecular Weight537.64 g/mol
Exact Mass537.17
IUPAC Nameethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(OCC)cc3)cc(-c3ccccc3)c2C#N)cc1
InChIInChI=1S/C31H27N3O4S/c1-3-37-25-16-12-22(13-17-25)28-18-26(21-8-6-5-7-9-21)27(19-32)30(34-28)39-20-29(35)33-24-14-10-23(11-15-24)31(36)38-4-2/h5-18H,3-4,20H2,1-2H3,(H,33,35)
InChIKeyXUZFNFOJEUCKBM-UHFFFAOYSA-N
XLogP6.59
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3125947
2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 3125953
2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 123804859
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3127725
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
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3119165
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3118129
(4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate
CID 3165351
2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3165904
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 1005237
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3128693

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (CID 3166823) is ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(OCC)cc3)cc(-c3ccccc3)c2C#N)cc1.
What is the InChIKey of ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is XUZFNFOJEUCKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4S/c1-3-37-25-16-12-22(13-17-25)28-18-26(21-8-6-5-7-9-21)27(19-32)30(34-28)39-20-29(35)33-24-14-10-23(11-15-24)31(36)38-4-2/h5-18H,3-4,20H2,1-2H3,(H,33,35).
What are the key properties of ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 537.64 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3166823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).