4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione

C22H24O4S2 — CID 70130805

IUPAC4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione
SMILESCCC(C1=C(O)C(=O)C(CC2(Cc3ccsc3)CC2)OC1=O)c1ccc(C)s1
InChIInChI=1S/C22H24O4S2/c1-3-15(17-5-4-13(2)28-17)18-20(24)19(23)16(26-21(18)25)11-22(7-8-22)10-14-6-9-27-12-14/h4-6,9,12,15-16,24H,3,7-8,10-11H2,1-2H3
InChIKeyQLGYVZDKZVVYAY-UHFFFAOYSA-N
MW416.56 g/mol
LogP5.33
Rot. Bonds7

About 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione

4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione (PubChem CID 70130805) has the molecular formula C22H24O4S2 and a molecular weight of 416.56 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione.

Molecular Properties

Compound Name4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione
PubChem CID70130805
Molecular FormulaC22H24O4S2
Molecular Weight416.56 g/mol
Exact Mass416.11
IUPAC Name4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione
SMILESCCC(C1=C(O)C(=O)C(CC2(Cc3ccsc3)CC2)OC1=O)c1ccc(C)s1
InChIInChI=1S/C22H24O4S2/c1-3-15(17-5-4-13(2)28-17)18-20(24)19(23)16(26-21(18)25)11-22(7-8-22)10-14-6-9-27-12-14/h4-6,9,12,15-16,24H,3,7-8,10-11H2,1-2H3
InChIKeyQLGYVZDKZVVYAY-UHFFFAOYSA-N
XLogP5.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione with MolForge

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Related Compounds

6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione
CID 70131066
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54729683
[1-(thiophen-3-ylmethyl)cyclopentyl]methanol
CID 66025022
2-(1-bromo-2-thiophen-3-ylethyl)-5-methylthiophene
CID 63016860
4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[1-(oxan-4-yl)butan-2-yl]pyran-2-one
CID 54729588
1-(thiophen-3-ylmethyl)cyclopropane-1-carboxylic acid
CID 66025291
6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
CID 54734856
3-[[1-(bromomethyl)-3-methylcyclobutyl]methyl]thiophene
CID 164652404
[3-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanol
CID 66059230
N-[[1-(thiophen-3-ylmethyl)cyclobutyl]methyl]propan-1-amine
CID 65194994
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
CID 57105863
3-(thiophen-3-ylmethyl)oxolane-3-carboxylic acid
CID 62740627

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione?
The IUPAC name of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione (CID 70130805) is 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione.
What is the SMILES notation for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione?
The canonical SMILES for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione is CCC(C1=C(O)C(=O)C(CC2(Cc3ccsc3)CC2)OC1=O)c1ccc(C)s1.
What is the InChIKey of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione?
The InChIKey is QLGYVZDKZVVYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4S2/c1-3-15(17-5-4-13(2)28-17)18-20(24)19(23)16(26-21(18)25)11-22(7-8-22)10-14-6-9-27-12-14/h4-6,9,12,15-16,24H,3,7-8,10-11H2,1-2H3.
What are the key properties of 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione?
4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione has a molecular weight of 416.56 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]-6-[[1-(thiophen-3-ylmethyl)cyclopropyl]methyl]pyran-2,5-dione is sourced from PubChem (CID 70130805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).