5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one

C25H33NO4S2 — CID 54677014

IUPAC5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccsc3)(C(C)C)OC2=O)c(C(C)(C)C)c(CO)n1
InChIInChI=1S/C25H33NO4S2/c1-15(2)25(9-7-17-8-10-31-14-17)12-19(28)22(23(29)30-25)32-20-11-16(3)26-18(13-27)21(20)24(4,5)6/h8,10-11,14-15,27-28H,7,9,12-13H2,1-6H3
InChIKeyGTCTZTMOTJEMIW-UHFFFAOYSA-N
MW475.68 g/mol
LogP6.08
Rot. Bonds7

About 5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one

5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one (PubChem CID 54677014) has the molecular formula C25H33NO4S2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one
PubChem CID54677014
Molecular FormulaC25H33NO4S2
Molecular Weight475.68 g/mol
Exact Mass475.19
IUPAC Name5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccsc3)(C(C)C)OC2=O)c(C(C)(C)C)c(CO)n1
InChIInChI=1S/C25H33NO4S2/c1-15(2)25(9-7-17-8-10-31-14-17)12-19(28)22(23(29)30-25)32-20-11-16(3)26-18(13-27)21(20)24(4,5)6/h8,10-11,14-15,27-28H,7,9,12-13H2,1-6H3
InChIKeyGTCTZTMOTJEMIW-UHFFFAOYSA-N
XLogP6.08
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one?
The IUPAC name of 5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one (CID 54677014) is 5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one.
What is the SMILES notation for 5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one?
The canonical SMILES for 5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3ccsc3)(C(C)C)OC2=O)c(C(C)(C)C)c(CO)n1.
What is the InChIKey of 5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one?
The InChIKey is GTCTZTMOTJEMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4S2/c1-15(2)25(9-7-17-8-10-31-14-17)12-19(28)22(23(29)30-25)32-20-11-16(3)26-18(13-27)21(20)24(4,5)6/h8,10-11,14-15,27-28H,7,9,12-13H2,1-6H3.
What are the key properties of 5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one?
5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one has a molecular weight of 475.68 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-tert-butyl-2-(hydroxymethyl)-6-methyl-4-pyridinyl]sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54677014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).