ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate

C26H23N5O3S — CID 23775192

IUPACethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCSc2nc(N)c(C#N)c(-c3ccc(C)cc3)c2C#N)cc1
InChIInChI=1S/C26H23N5O3S/c1-3-34-26(33)18-8-10-19(11-9-18)30-22(32)12-13-35-25-21(15-28)23(20(14-27)24(29)31-25)17-6-4-16(2)5-7-17/h4-11H,3,12-13H2,1-2H3,(H2,29,31)(H,30,32)
InChIKeyDEWJSIAEBSIORD-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.68
Rot. Bonds8

About ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate

ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate (PubChem CID 23775192) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
PubChem CID23775192
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC Nameethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCSc2nc(N)c(C#N)c(-c3ccc(C)cc3)c2C#N)cc1
InChIInChI=1S/C26H23N5O3S/c1-3-34-26(33)18-8-10-19(11-9-18)30-22(32)12-13-35-25-21(15-28)23(20(14-27)24(29)31-25)17-6-4-16(2)5-7-17/h4-11H,3,12-13H2,1-2H3,(H2,29,31)(H,30,32)
InChIKeyDEWJSIAEBSIORD-UHFFFAOYSA-N
XLogP4.68
TPSA141.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 23945166
3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23861441
3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 23945196
ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23833061
ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23746228
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 23804269
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 53270244
3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 23833072
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 23889273
ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23973268
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
CID 23833063
ethyl 4-[[4-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-1,3-thiazol-2-yl]amino]benzoate
CID 87545076

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate (CID 23775192) is ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCSc2nc(N)c(C#N)c(-c3ccc(C)cc3)c2C#N)cc1.
What is the InChIKey of ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate?
The InChIKey is DEWJSIAEBSIORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-3-34-26(33)18-8-10-19(11-9-18)30-22(32)12-13-35-25-21(15-28)23(20(14-27)24(29)31-25)17-6-4-16(2)5-7-17/h4-11H,3,12-13H2,1-2H3,(H2,29,31)(H,30,32).
What are the key properties of ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate?
ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate has a molecular weight of 485.57 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 23775192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).