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

C23H31N3O2S — CID 24843658

IUPAC(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyrimidin-2-ylsulfanylethyl)prop-2-enamide
SMILESCC(C)(C)c1cc(/C=C/C(=O)NCCSc2ncccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H31N3O2S/c1-22(2,3)17-14-16(15-18(20(17)28)23(4,5)6)8-9-19(27)24-12-13-29-21-25-10-7-11-26-21/h7-11,14-15,28H,12-13H2,1-6H3,(H,24,27)/b9-8+
InChIKeyFEZADCQGHSXWBG-CMDGGOBGSA-N
MW413.59 g/mol
LogP4.70
Rot. Bonds6

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

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyrimidin-2-ylsulfanylethyl)prop-2-enamide (PubChem CID 24843658) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyrimidin-2-ylsulfanylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyrimidin-2-ylsulfanylethyl)prop-2-enamide
PubChem CID24843658
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyrimidin-2-ylsulfanylethyl)prop-2-enamide
SMILESCC(C)(C)c1cc(/C=C/C(=O)NCCSc2ncccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H31N3O2S/c1-22(2,3)17-14-16(15-18(20(17)28)23(4,5)6)8-9-19(27)24-12-13-29-21-25-10-7-11-26-21/h7-11,14-15,28H,12-13H2,1-6H3,(H,24,27)/b9-8+
InChIKeyFEZADCQGHSXWBG-CMDGGOBGSA-N
XLogP4.70
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide
CID 24843657
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 24843641
(E)-N-benzhydryl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 24843635
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608
(E)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enamide
CID 10054459
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 139466693
N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide
CID 85155412
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea
CID 54373638
N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide
CID 90922718
N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 3145567
S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169458363
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482996

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyrimidin-2-ylsulfanylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyrimidin-2-ylsulfanylethyl)prop-2-enamide (CID 24843658) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyrimidin-2-ylsulfanylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyrimidin-2-ylsulfanylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyrimidin-2-ylsulfanylethyl)prop-2-enamide is CC(C)(C)c1cc(/C=C/C(=O)NCCSc2ncccn2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyrimidin-2-ylsulfanylethyl)prop-2-enamide?
The InChIKey is FEZADCQGHSXWBG-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-22(2,3)17-14-16(15-18(20(17)28)23(4,5)6)8-9-19(27)24-12-13-29-21-25-10-7-11-26-21/h7-11,14-15,28H,12-13H2,1-6H3,(H,24,27)/b9-8+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyrimidin-2-ylsulfanylethyl)prop-2-enamide?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyrimidin-2-ylsulfanylethyl)prop-2-enamide has a molecular weight of 413.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyrimidin-2-ylsulfanylethyl)prop-2-enamide is sourced from PubChem (CID 24843658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).