2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide

C26H37NO2S — CID 123251521

IUPAC2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide
SMILESC=CC(C#CC1=CSC(C)=CC1CC)=CC=C(C(=O)NC(C)C(C)(C)O)C(C)CC
InChIInChI=1S/C26H37NO2S/c1-9-18(4)24(25(28)27-20(6)26(7,8)29)15-13-21(10-2)12-14-23-17-30-19(5)16-22(23)11-3/h10,13,15-18,20,22,29H,2,9,11H2,1,3-8H3,(H,27,28)
InChIKeyDXNCFIOPWRLNAZ-UHFFFAOYSA-N
MW427.65 g/mol
LogP5.91
Rot. Bonds8

About 2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide

2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide (PubChem CID 123251521) has the molecular formula C26H37NO2S and a molecular weight of 427.65 g/mol. Its IUPAC name is 2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide.

Molecular Properties

Compound Name2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide
PubChem CID123251521
Molecular FormulaC26H37NO2S
Molecular Weight427.65 g/mol
Exact Mass427.25
IUPAC Name2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide
SMILESC=CC(C#CC1=CSC(C)=CC1CC)=CC=C(C(=O)NC(C)C(C)(C)O)C(C)CC
InChIInChI=1S/C26H37NO2S/c1-9-18(4)24(25(28)27-20(6)26(7,8)29)15-13-21(10-2)12-14-23-17-30-19(5)16-22(23)11-3/h10,13,15-18,20,22,29H,2,9,11H2,1,3-8H3,(H,27,28)
InChIKeyDXNCFIOPWRLNAZ-UHFFFAOYSA-N
XLogP5.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.65
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
The IUPAC name of 2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide (CID 123251521) is 2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide.
What is the SMILES notation for 2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
The canonical SMILES for 2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide is C=CC(C#CC1=CSC(C)=CC1CC)=CC=C(C(=O)NC(C)C(C)(C)O)C(C)CC.
What is the InChIKey of 2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
The InChIKey is DXNCFIOPWRLNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO2S/c1-9-18(4)24(25(28)27-20(6)26(7,8)29)15-13-21(10-2)12-14-23-17-30-19(5)16-22(23)11-3/h10,13,15-18,20,22,29H,2,9,11H2,1,3-8H3,(H,27,28).
What are the key properties of 2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide has a molecular weight of 427.65 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide is sourced from PubChem (CID 123251521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).