(2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one

C26H18ClFN2O3S2 — CID 134821713

IUPAC(2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one
SMILESO=C1O[C@](c2ccsc2)(c2cccc(Nc3ccc(F)cc3)n2)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(33-25(24)32,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,29,30)/t26-/m1/s1
InChIKeyFGGVZLMILAHJIQ-AREMUKBSSA-N
MW525.03 g/mol
LogP7.43
Rot. Bonds6

About (2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one

(2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one (PubChem CID 134821713) has the molecular formula C26H18ClFN2O3S2 and a molecular weight of 525.03 g/mol. Its IUPAC name is (2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one.

Molecular Properties

Compound Name(2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one
PubChem CID134821713
Molecular FormulaC26H18ClFN2O3S2
Molecular Weight525.03 g/mol
Exact Mass524.04
IUPAC Name(2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one
SMILESO=C1O[C@](c2ccsc2)(c2cccc(Nc3ccc(F)cc3)n2)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(33-25(24)32,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,29,30)/t26-/m1/s1
InChIKeyFGGVZLMILAHJIQ-AREMUKBSSA-N
XLogP7.43
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one?
The IUPAC name of (2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one (CID 134821713) is (2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one.
What is the SMILES notation for (2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one?
The canonical SMILES for (2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one is O=C1O[C@](c2ccsc2)(c2cccc(Nc3ccc(F)cc3)n2)CC(O)=C1Sc1ccccc1Cl.
What is the InChIKey of (2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one?
The InChIKey is FGGVZLMILAHJIQ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(33-25(24)32,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,29,30)/t26-/m1/s1.
What are the key properties of (2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one?
(2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one has a molecular weight of 525.03 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(2-chlorophenyl)sulfanyl-2-[6-(4-fluoroanilino)-2-pyridinyl]-4-hydroxy-2-thiophen-3-yl-3H-pyran-6-one is sourced from PubChem (CID 134821713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).