benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate

C22H16N4O2S — CID 1076770

IUPACbenzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate
SMILESN#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C22H16N4O2S/c23-11-17-20(16-9-5-2-6-10-16)18(12-24)22(26-21(17)25)29-14-19(27)28-13-15-7-3-1-4-8-15/h1-10H,13-14H2,(H2,25,26)
InChIKeyWRSAERQFZMYQDN-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.91
Rot. Bonds6

About benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate

benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 1076770) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate
PubChem CID1076770
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Namebenzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate
SMILESN#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C22H16N4O2S/c23-11-17-20(16-9-5-2-6-10-16)18(12-24)22(26-21(17)25)29-14-19(27)28-13-15-7-3-1-4-8-15/h1-10H,13-14H2,(H2,25,26)
InChIKeyWRSAERQFZMYQDN-UHFFFAOYSA-N
XLogP3.91
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 1285620
methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739832
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-cyclohexylacetamide
CID 125117782
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
2-amino-6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58740095
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1243855
2-amino-6-benzylsulfanyl-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710171
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-benzyl-2-phenylacetamide
CID 58739847
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3394436
methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739672
2-amino-6-benzylsulfanyl-4-(3-fluorophenyl)pyridine-3,5-dicarbonitrile
CID 28621968

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate (CID 1076770) is benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate is N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccccc1.
What is the InChIKey of benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is WRSAERQFZMYQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S/c23-11-17-20(16-9-5-2-6-10-16)18(12-24)22(26-21(17)25)29-14-19(27)28-13-15-7-3-1-4-8-15/h1-10H,13-14H2,(H2,25,26).
What are the key properties of benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate?
benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 400.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 1076770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).