6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one

C24H25FO3S — CID 54736985

IUPAC6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one
SMILESCCC(c1cccs1)c1c(O)cc(C(Cc2ccc(F)cc2)CC2CC2)oc1=O
InChIInChI=1S/C24H25FO3S/c1-2-19(22-4-3-11-29-22)23-20(26)14-21(28-24(23)27)17(12-15-5-6-15)13-16-7-9-18(25)10-8-16/h3-4,7-11,14-15,17,19,26H,2,5-6,12-13H2,1H3
InChIKeyJTJSTKAJLYPDBB-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.21
Rot. Bonds8

About 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one

6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one (PubChem CID 54736985) has the molecular formula C24H25FO3S and a molecular weight of 412.53 g/mol. Its IUPAC name is 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one.

Molecular Properties

Compound Name6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one
PubChem CID54736985
Molecular FormulaC24H25FO3S
Molecular Weight412.53 g/mol
Exact Mass412.15
IUPAC Name6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one
SMILESCCC(c1cccs1)c1c(O)cc(C(Cc2ccc(F)cc2)CC2CC2)oc1=O
InChIInChI=1S/C24H25FO3S/c1-2-19(22-4-3-11-29-22)23-20(26)14-21(28-24(23)27)17(12-15-5-6-15)13-16-7-9-18(25)10-8-16/h3-4,7-11,14-15,17,19,26H,2,5-6,12-13H2,1H3
InChIKeyJTJSTKAJLYPDBB-UHFFFAOYSA-N
XLogP6.21
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one?
The IUPAC name of 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one (CID 54736985) is 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one.
What is the SMILES notation for 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one?
The canonical SMILES for 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one is CCC(c1cccs1)c1c(O)cc(C(Cc2ccc(F)cc2)CC2CC2)oc1=O.
What is the InChIKey of 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one?
The InChIKey is JTJSTKAJLYPDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO3S/c1-2-19(22-4-3-11-29-22)23-20(26)14-21(28-24(23)27)17(12-15-5-6-15)13-16-7-9-18(25)10-8-16/h3-4,7-11,14-15,17,19,26H,2,5-6,12-13H2,1H3.
What are the key properties of 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one?
6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one has a molecular weight of 412.53 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-4-hydroxy-3-(1-thiophen-2-ylpropyl)pyran-2-one is sourced from PubChem (CID 54736985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).