(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide

C24H32N2O2S — CID 24843657

IUPAC(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide
SMILESCC(C)(C)c1cc(/C=C/C(=O)NCCSc2ccncc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H32N2O2S/c1-23(2,3)19-15-17(16-20(22(19)28)24(4,5)6)7-8-21(27)26-13-14-29-18-9-11-25-12-10-18/h7-12,15-16,28H,13-14H2,1-6H3,(H,26,27)/b8-7+
InChIKeyBKGVMHCLVJQGRZ-BQYQJAHWSA-N
MW412.60 g/mol
LogP5.30
Rot. Bonds6

About (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide (PubChem CID 24843657) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide
PubChem CID24843657
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide
SMILESCC(C)(C)c1cc(/C=C/C(=O)NCCSc2ccncc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H32N2O2S/c1-23(2,3)19-15-17(16-20(22(19)28)24(4,5)6)7-8-21(27)26-13-14-29-18-9-11-25-12-10-18/h7-12,15-16,28H,13-14H2,1-6H3,(H,26,27)/b8-7+
InChIKeyBKGVMHCLVJQGRZ-BQYQJAHWSA-N
XLogP5.30
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide (CID 24843657) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide is CC(C)(C)c1cc(/C=C/C(=O)NCCSc2ccncc2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide?
The InChIKey is BKGVMHCLVJQGRZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-23(2,3)19-15-17(16-20(22(19)28)24(4,5)6)7-8-21(27)26-13-14-29-18-9-11-25-12-10-18/h7-12,15-16,28H,13-14H2,1-6H3,(H,26,27)/b8-7+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide has a molecular weight of 412.60 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide is sourced from PubChem (CID 24843657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).