[4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate

C28H26N4O3S — CID 23804644

IUPAC[4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate
SMILESCCCC(=O)Nc1nc(SCc2ccccc2)c(C#N)c(-c2ccc(OC(=O)CCC)cc2)c1C#N
InChIInChI=1S/C28H26N4O3S/c1-3-8-24(33)31-27-22(16-29)26(20-12-14-21(15-13-20)35-25(34)9-4-2)23(17-30)28(32-27)36-18-19-10-6-5-7-11-19/h5-7,10-15H,3-4,8-9,18H2,1-2H3,(H,31,32,33)
InChIKeyWKYIXJPKLOCLKP-UHFFFAOYSA-N
MW498.61 g/mol
LogP6.23
Rot. Bonds10

About [4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate

[4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate (PubChem CID 23804644) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is [4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate.

Molecular Properties

Compound Name[4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate
PubChem CID23804644
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Name[4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate
SMILESCCCC(=O)Nc1nc(SCc2ccccc2)c(C#N)c(-c2ccc(OC(=O)CCC)cc2)c1C#N
InChIInChI=1S/C28H26N4O3S/c1-3-8-24(33)31-27-22(16-29)26(20-12-14-21(15-13-20)35-25(34)9-4-2)23(17-30)28(32-27)36-18-19-10-6-5-7-11-19/h5-7,10-15H,3-4,8-9,18H2,1-2H3,(H,31,32,33)
InChIKeyWKYIXJPKLOCLKP-UHFFFAOYSA-N
XLogP6.23
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate?
The IUPAC name of [4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate (CID 23804644) is [4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate.
What is the SMILES notation for [4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate?
The canonical SMILES for [4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate is CCCC(=O)Nc1nc(SCc2ccccc2)c(C#N)c(-c2ccc(OC(=O)CCC)cc2)c1C#N.
What is the InChIKey of [4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate?
The InChIKey is WKYIXJPKLOCLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-3-8-24(33)31-27-22(16-29)26(20-12-14-21(15-13-20)35-25(34)9-4-2)23(17-30)28(32-27)36-18-19-10-6-5-7-11-19/h5-7,10-15H,3-4,8-9,18H2,1-2H3,(H,31,32,33).
What are the key properties of [4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate?
[4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate has a molecular weight of 498.61 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate is sourced from PubChem (CID 23804644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).