6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one

C25H25FO3S — CID 57078406

IUPAC6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one
SMILESO=c1oc(C(Cc2ccc(F)cc2)CC2CC2)cc(O)c1C(c1cccs1)C1CC1
InChIInChI=1S/C25H25FO3S/c26-19-9-5-16(6-10-19)13-18(12-15-3-4-15)21-14-20(27)24(25(28)29-21)23(17-7-8-17)22-2-1-11-30-22/h1-2,5-6,9-11,14-15,17-18,23,27H,3-4,7-8,12-13H2
InChIKeyWTEXQSGYMSCUIO-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.21
Rot. Bonds8

About 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one

6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one (PubChem CID 57078406) has the molecular formula C25H25FO3S and a molecular weight of 424.54 g/mol. Its IUPAC name is 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one
PubChem CID57078406
Molecular FormulaC25H25FO3S
Molecular Weight424.54 g/mol
Exact Mass424.15
IUPAC Name6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one
SMILESO=c1oc(C(Cc2ccc(F)cc2)CC2CC2)cc(O)c1C(c1cccs1)C1CC1
InChIInChI=1S/C25H25FO3S/c26-19-9-5-16(6-10-19)13-18(12-15-3-4-15)21-14-20(27)24(25(28)29-21)23(17-7-8-17)22-2-1-11-30-22/h1-2,5-6,9-11,14-15,17-18,23,27H,3-4,7-8,12-13H2
InChIKeyWTEXQSGYMSCUIO-UHFFFAOYSA-N
XLogP6.21
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
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]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one?
The IUPAC name of 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one (CID 57078406) is 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one.
What is the SMILES notation for 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one?
The canonical SMILES for 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one is O=c1oc(C(Cc2ccc(F)cc2)CC2CC2)cc(O)c1C(c1cccs1)C1CC1.
What is the InChIKey of 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one?
The InChIKey is WTEXQSGYMSCUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO3S/c26-19-9-5-16(6-10-19)13-18(12-15-3-4-15)21-14-20(27)24(25(28)29-21)23(17-7-8-17)22-2-1-11-30-22/h1-2,5-6,9-11,14-15,17-18,23,27H,3-4,7-8,12-13H2.
What are the key properties of 6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one?
6-[1-cyclopropyl-3-(4-fluorophenyl)propan-2-yl]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one has a molecular weight of 424.54 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]-3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxypyran-2-one is sourced from PubChem (CID 57078406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).