[3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol

C22H16F3NOS — CID 70883247

IUPAC[3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol
SMILESOC(C1=C(c2ccc(F)cc2)SCC1c1ccc(F)cc1F)c1cccnc1
InChIInChI=1S/C22H16F3NOS/c23-15-5-3-13(4-6-15)22-20(21(27)14-2-1-9-26-11-14)18(12-28-22)17-8-7-16(24)10-19(17)25/h1-11,18,21,27H,12H2
InChIKeyIEOUIHMCVHRJJH-UHFFFAOYSA-N
MW399.44 g/mol
LogP5.47
Rot. Bonds4

About [3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol

[3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol (PubChem CID 70883247) has the molecular formula C22H16F3NOS and a molecular weight of 399.44 g/mol. Its IUPAC name is [3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol
PubChem CID70883247
Molecular FormulaC22H16F3NOS
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name[3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol
SMILESOC(C1=C(c2ccc(F)cc2)SCC1c1ccc(F)cc1F)c1cccnc1
InChIInChI=1S/C22H16F3NOS/c23-15-5-3-13(4-6-15)22-20(21(27)14-2-1-9-26-11-14)18(12-28-22)17-8-7-16(24)10-19(17)25/h1-11,18,21,27H,12H2
InChIKeyIEOUIHMCVHRJJH-UHFFFAOYSA-N
XLogP5.47
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
The IUPAC name of [3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol (CID 70883247) is [3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol is OC(C1=C(c2ccc(F)cc2)SCC1c1ccc(F)cc1F)c1cccnc1.
What is the InChIKey of [3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
The InChIKey is IEOUIHMCVHRJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NOS/c23-15-5-3-13(4-6-15)22-20(21(27)14-2-1-9-26-11-14)18(12-28-22)17-8-7-16(24)10-19(17)25/h1-11,18,21,27H,12H2.
What are the key properties of [3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
[3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol has a molecular weight of 399.44 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 70883247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).