3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione

C25H33NO4S2 — CID 54006923

IUPAC3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccsc3)(C(C)C)OC2=O)c(C(C)(C)C)nc1CO
InChIInChI=1S/C25H33NO4S2/c1-15(2)25(9-7-17-8-10-31-14-17)12-19(28)21(23(29)30-25)32-20-11-16(3)18(13-27)26-22(20)24(4,5)6/h8,10-11,14-15,21,27H,7,9,12-13H2,1-6H3
InChIKeyKPNSCGBHFJKTKJ-UHFFFAOYSA-N
MW475.68 g/mol
LogP5.25
Rot. Bonds7

About 3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione

3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione (PubChem CID 54006923) has the molecular formula C25H33NO4S2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione.

Molecular Properties

Compound Name3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione
PubChem CID54006923
Molecular FormulaC25H33NO4S2
Molecular Weight475.68 g/mol
Exact Mass475.19
IUPAC Name3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccsc3)(C(C)C)OC2=O)c(C(C)(C)C)nc1CO
InChIInChI=1S/C25H33NO4S2/c1-15(2)25(9-7-17-8-10-31-14-17)12-19(28)21(23(29)30-25)32-20-11-16(3)18(13-27)26-22(20)24(4,5)6/h8,10-11,14-15,21,27H,7,9,12-13H2,1-6H3
InChIKeyKPNSCGBHFJKTKJ-UHFFFAOYSA-N
XLogP5.25
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione?
The IUPAC name of 3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione (CID 54006923) is 3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione.
What is the SMILES notation for 3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione?
The canonical SMILES for 3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3ccsc3)(C(C)C)OC2=O)c(C(C)(C)C)nc1CO.
What is the InChIKey of 3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione?
The InChIKey is KPNSCGBHFJKTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4S2/c1-15(2)25(9-7-17-8-10-31-14-17)12-19(28)21(23(29)30-25)32-20-11-16(3)18(13-27)26-22(20)24(4,5)6/h8,10-11,14-15,21,27H,7,9,12-13H2,1-6H3.
What are the key properties of 3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione?
3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione has a molecular weight of 475.68 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-tert-butyl-6-(hydroxymethyl)-5-methyl-3-pyridinyl]sulfanyl]-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione is sourced from PubChem (CID 54006923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).