[4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane

C32H52N2O2S — CID 142013264

IUPAC[4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane
SMILESCC.CCC.CCOC1=NC(Cc2ccc(S(C)(C)CCCc3ccc(C)cc3)cc2)C(OCC)=NC1
InChIInChI=1S/C27H38N2O2S.C3H8.C2H6/c1-6-30-26-20-28-27(31-7-2)25(29-26)19-23-14-16-24(17-15-23)32(4,5)18-8-9-22-12-10-21(3)11-13-22;1-3-2;1-2/h10-17,25H,6-9,18-20H2,1-5H3;3H2,1-2H3;1-2H3
InChIKeyPXQOWLRJCZULOM-UHFFFAOYSA-N
MW528.85 g/mol
LogP8.29
Rot. Bonds9

About [4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane

[4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane (PubChem CID 142013264) has the molecular formula C32H52N2O2S and a molecular weight of 528.85 g/mol. Its IUPAC name is [4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane.

Molecular Properties

Compound Name[4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane
PubChem CID142013264
Molecular FormulaC32H52N2O2S
Molecular Weight528.85 g/mol
Exact Mass528.37
IUPAC Name[4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane
SMILESCC.CCC.CCOC1=NC(Cc2ccc(S(C)(C)CCCc3ccc(C)cc3)cc2)C(OCC)=NC1
InChIInChI=1S/C27H38N2O2S.C3H8.C2H6/c1-6-30-26-20-28-27(31-7-2)25(29-26)19-23-14-16-24(17-15-23)32(4,5)18-8-9-22-12-10-21(3)11-13-22;1-3-2;1-2/h10-17,25H,6-9,18-20H2,1-5H3;3H2,1-2H3;1-2H3
InChIKeyPXQOWLRJCZULOM-UHFFFAOYSA-N
XLogP8.29
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.85
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 58022575
(2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 68176900
(2S,5R)-3,6-diethoxy-5-[1-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 68588118
(2S)-3,6-diethoxy-5-[(2R)-2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 68588121
(2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 68588126
(2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 71017664
(2S,5R)-3,6-diethoxy-5-[2-[2-fluoro-4-[3-(fluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 142760854
(2R,5R)-2-benzyl-5-[[[(2S,5R)-5-benzyl-3,6-diethoxy-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-3,6-diethoxy-2,5-dihydropyrazine
CID 44184167
(2R,5R)-2-benzyl-5-[[[(2R,5R)-5-benzyl-3,6-diethoxy-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-3,6-diethoxy-2,5-dihydropyrazine
CID 57956219
(2S,5R)-3,6-diethoxy-5-[3-[4-(3-ethylphenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 68348607
(2S,5R)-3,6-diethoxy-5-[2-[4-(3-ethylphenyl)sulfanyl-2-methylphenyl]ethyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 68348610
(2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 70827474

Frequently Asked Questions

What is the IUPAC name of [4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane?
The IUPAC name of [4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane (CID 142013264) is [4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane.
What is the SMILES notation for [4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane?
The canonical SMILES for [4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane is CC.CCC.CCOC1=NC(Cc2ccc(S(C)(C)CCCc3ccc(C)cc3)cc2)C(OCC)=NC1.
What is the InChIKey of [4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane?
The InChIKey is PXQOWLRJCZULOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2S.C3H8.C2H6/c1-6-30-26-20-28-27(31-7-2)25(29-26)19-23-14-16-24(17-15-23)32(4,5)18-8-9-22-12-10-21(3)11-13-22;1-3-2;1-2/h10-17,25H,6-9,18-20H2,1-5H3;3H2,1-2H3;1-2H3.
What are the key properties of [4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane?
[4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane has a molecular weight of 528.85 g/mol, XLogP of 8.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,6-diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-λ4-sulfane;ethane;propane is sourced from PubChem (CID 142013264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).