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

C22H16Cl2FNOS — CID 70883255

IUPAC[3-(4-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol
SMILESOC(C1=C(c2cccc(Cl)c2)SCC1c1ccc(Cl)cc1F)c1cccnc1
InChIInChI=1S/C22H16Cl2FNOS/c23-15-5-1-3-13(9-15)22-20(21(27)14-4-2-8-26-11-14)18(12-28-22)17-7-6-16(24)10-19(17)25/h1-11,18,21,27H,12H2
InChIKeyRJZDMXWBCCRTJI-UHFFFAOYSA-N
MW432.35 g/mol
LogP6.50
Rot. Bonds4

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

[3-(4-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol (PubChem CID 70883255) has the molecular formula C22H16Cl2FNOS and a molecular weight of 432.35 g/mol. Its IUPAC name is [3-(4-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[3-(4-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol
PubChem CID70883255
Molecular FormulaC22H16Cl2FNOS
Molecular Weight432.35 g/mol
Exact Mass431.03
IUPAC Name[3-(4-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol
SMILESOC(C1=C(c2cccc(Cl)c2)SCC1c1ccc(Cl)cc1F)c1cccnc1
InChIInChI=1S/C22H16Cl2FNOS/c23-15-5-1-3-13(9-15)22-20(21(27)14-4-2-8-26-11-14)18(12-28-22)17-7-6-16(24)10-19(17)25/h1-11,18,21,27H,12H2
InChIKeyRJZDMXWBCCRTJI-UHFFFAOYSA-N
XLogP6.50
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
The IUPAC name of [3-(4-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol (CID 70883255) is [3-(4-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [3-(4-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [3-(4-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol is OC(C1=C(c2cccc(Cl)c2)SCC1c1ccc(Cl)cc1F)c1cccnc1.
What is the InChIKey of [3-(4-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
The InChIKey is RJZDMXWBCCRTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FNOS/c23-15-5-1-3-13(9-15)22-20(21(27)14-4-2-8-26-11-14)18(12-28-22)17-7-6-16(24)10-19(17)25/h1-11,18,21,27H,12H2.
What are the key properties of [3-(4-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
[3-(4-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol has a molecular weight of 432.35 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 70883255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).