3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione

C24H25FO4S — CID 70130548

IUPAC3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione
SMILESCCC(Cc1ccc(F)cc1)C1OC(=O)C(C(c2ccc(C)s2)C2CC2)=C(O)C1=O
InChIInChI=1S/C24H25FO4S/c1-3-15(12-14-5-9-17(25)10-6-14)23-22(27)21(26)20(24(28)29-23)19(16-7-8-16)18-11-4-13(2)30-18/h4-6,9-11,15-16,19,23,26H,3,7-8,12H2,1-2H3
InChIKeyGKAGICZJAWJZBM-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.26
Rot. Bonds7

About 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione

3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione (PubChem CID 70130548) has the molecular formula C24H25FO4S and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione.

Molecular Properties

Compound Name3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione
PubChem CID70130548
Molecular FormulaC24H25FO4S
Molecular Weight428.53 g/mol
Exact Mass428.15
IUPAC Name3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione
SMILESCCC(Cc1ccc(F)cc1)C1OC(=O)C(C(c2ccc(C)s2)C2CC2)=C(O)C1=O
InChIInChI=1S/C24H25FO4S/c1-3-15(12-14-5-9-17(25)10-6-14)23-22(27)21(26)20(24(28)29-23)19(16-7-8-16)18-11-4-13(2)30-18/h4-6,9-11,15-16,19,23,26H,3,7-8,12H2,1-2H3
InChIKeyGKAGICZJAWJZBM-UHFFFAOYSA-N
XLogP5.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione?
The IUPAC name of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione (CID 70130548) is 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione.
What is the SMILES notation for 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione?
The canonical SMILES for 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione is CCC(Cc1ccc(F)cc1)C1OC(=O)C(C(c2ccc(C)s2)C2CC2)=C(O)C1=O.
What is the InChIKey of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione?
The InChIKey is GKAGICZJAWJZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO4S/c1-3-15(12-14-5-9-17(25)10-6-14)23-22(27)21(26)20(24(28)29-23)19(16-7-8-16)18-11-4-13(2)30-18/h4-6,9-11,15-16,19,23,26H,3,7-8,12H2,1-2H3.
What are the key properties of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione?
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione has a molecular weight of 428.53 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-(4-fluorophenyl)butan-2-yl]-4-hydroxypyran-2,5-dione is sourced from PubChem (CID 70130548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).