3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one

C24H26O3S — CID 54726756

IUPAC3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one
SMILESCCC(Cc1ccc(C)cc1)c1cc(O)c(C(c2cccs2)C2CC2)c(=O)o1
InChIInChI=1S/C24H26O3S/c1-3-17(13-16-8-6-15(2)7-9-16)20-14-19(25)23(24(26)27-20)22(18-10-11-18)21-5-4-12-28-21/h4-9,12,14,17-18,22,25H,3,10-11,13H2,1-2H3
InChIKeyFCJFNLYONOALMX-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.99
Rot. Bonds7

About 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one

3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one (PubChem CID 54726756) has the molecular formula C24H26O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one
PubChem CID54726756
Molecular FormulaC24H26O3S
Molecular Weight394.54 g/mol
Exact Mass394.16
IUPAC Name3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one
SMILESCCC(Cc1ccc(C)cc1)c1cc(O)c(C(c2cccs2)C2CC2)c(=O)o1
InChIInChI=1S/C24H26O3S/c1-3-17(13-16-8-6-15(2)7-9-16)20-14-19(25)23(24(26)27-20)22(18-10-11-18)21-5-4-12-28-21/h4-9,12,14,17-18,22,25H,3,10-11,13H2,1-2H3
InChIKeyFCJFNLYONOALMX-UHFFFAOYSA-N
XLogP5.99
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
CID 57105863
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720598
ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate
CID 54733233
6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
CID 54734856
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one
CID 54708571
4-hydroxy-3-(2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54681451
6-[1-(2-cyclopropylcyclopropyl)propan-2-yl]-3-(1,3-diphenylpropan-2-yl)-4-hydroxypyran-2-one
CID 150123426
4-hydroxy-6-[(2S)-1-phenylbutan-2-yl]pyran-2-one
CID 129362698
4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide
CID 174300735
[(2R)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate
CID 102000035
[(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate
CID 102000036
N-[2-(4-methylphenyl)-1-thiophen-2-ylethyl]propan-2-amine
CID 3062035

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one?
The IUPAC name of 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one (CID 54726756) is 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one.
What is the SMILES notation for 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one?
The canonical SMILES for 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one is CCC(Cc1ccc(C)cc1)c1cc(O)c(C(c2cccs2)C2CC2)c(=O)o1.
What is the InChIKey of 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one?
The InChIKey is FCJFNLYONOALMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3S/c1-3-17(13-16-8-6-15(2)7-9-16)20-14-19(25)23(24(26)27-20)22(18-10-11-18)21-5-4-12-28-21/h4-9,12,14,17-18,22,25H,3,10-11,13H2,1-2H3.
What are the key properties of 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one?
3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one has a molecular weight of 394.54 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one is sourced from PubChem (CID 54726756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).