6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one

C21H24O4S — CID 54734856

IUPAC6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
SMILESCCC(Cc1ccoc1)c1cc(O)c(C(CC)c2ccc(C)s2)c(=O)o1
InChIInChI=1S/C21H24O4S/c1-4-15(10-14-8-9-24-12-14)18-11-17(22)20(21(23)25-18)16(5-2)19-7-6-13(3)26-19/h6-9,11-12,15-16,22H,4-5,10H2,1-3H3
InChIKeyYMEOMNYXFMIRNH-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.59
Rot. Bonds7

About 6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one

6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one (PubChem CID 54734856) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is 6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one.

Molecular Properties

Compound Name6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
PubChem CID54734856
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
SMILESCCC(Cc1ccoc1)c1cc(O)c(C(CC)c2ccc(C)s2)c(=O)o1
InChIInChI=1S/C21H24O4S/c1-4-15(10-14-8-9-24-12-14)18-11-17(22)20(21(23)25-18)16(5-2)19-7-6-13(3)26-19/h6-9,11-12,15-16,22H,4-5,10H2,1-3H3
InChIKeyYMEOMNYXFMIRNH-UHFFFAOYSA-N
XLogP5.59
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one?
The IUPAC name of 6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one (CID 54734856) is 6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one.
What is the SMILES notation for 6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one?
The canonical SMILES for 6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one is CCC(Cc1ccoc1)c1cc(O)c(C(CC)c2ccc(C)s2)c(=O)o1.
What is the InChIKey of 6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one?
The InChIKey is YMEOMNYXFMIRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4S/c1-4-15(10-14-8-9-24-12-14)18-11-17(22)20(21(23)25-18)16(5-2)19-7-6-13(3)26-19/h6-9,11-12,15-16,22H,4-5,10H2,1-3H3.
What are the key properties of 6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one?
6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one has a molecular weight of 372.49 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one is sourced from PubChem (CID 54734856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).