(2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine

C28H37IN2O2S — CID 70827474

IUPAC(2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=N[C@](C)(CCCc2ccc(Sc3cccc(I)c3)cc2C)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C28H37IN2O2S/c1-7-32-26-25(19(3)4)30-27(33-8-2)28(6,31-26)16-10-11-21-14-15-24(17-20(21)5)34-23-13-9-12-22(29)18-23/h9,12-15,17-19,25H,7-8,10-11,16H2,1-6H3/t25-,28+/m0/s1
InChIKeyXAAWYFFXGAJRPB-LBNVMWSVSA-N
MW592.59 g/mol
LogP7.74
Rot. Bonds9

About (2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine

(2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine (PubChem CID 70827474) has the molecular formula C28H37IN2O2S and a molecular weight of 592.59 g/mol. Its IUPAC name is (2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine.

Molecular Properties

Compound Name(2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
PubChem CID70827474
Molecular FormulaC28H37IN2O2S
Molecular Weight592.59 g/mol
Exact Mass592.16
IUPAC Name(2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=N[C@](C)(CCCc2ccc(Sc3cccc(I)c3)cc2C)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C28H37IN2O2S/c1-7-32-26-25(19(3)4)30-27(33-8-2)28(6,31-26)16-10-11-21-14-15-24(17-20(21)5)34-23-13-9-12-22(29)18-23/h9,12-15,17-19,25H,7-8,10-11,16H2,1-6H3/t25-,28+/m0/s1
InChIKeyXAAWYFFXGAJRPB-LBNVMWSVSA-N
XLogP7.74
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.59
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
The IUPAC name of (2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine (CID 70827474) is (2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine.
What is the SMILES notation for (2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
The canonical SMILES for (2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine is CCOC1=N[C@](C)(CCCc2ccc(Sc3cccc(I)c3)cc2C)C(OCC)=N[C@H]1C(C)C.
What is the InChIKey of (2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
The InChIKey is XAAWYFFXGAJRPB-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H37IN2O2S/c1-7-32-26-25(19(3)4)30-27(33-8-2)28(6,31-26)16-10-11-21-14-15-24(17-20(21)5)34-23-13-9-12-22(29)18-23/h9,12-15,17-19,25H,7-8,10-11,16H2,1-6H3/t25-,28+/m0/s1.
What are the key properties of (2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
(2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine has a molecular weight of 592.59 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,6-diethoxy-5-[3-[4-(3-iodophenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine is sourced from PubChem (CID 70827474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).