2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide

C25H24FNO2S2 — CID 145232089

IUPAC2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide
SMILESCCSc1ccc(C(O)C(=O)Nc2ccc(C3(Sc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C25H24FNO2S2/c1-2-30-21-11-3-17(4-12-21)23(28)24(29)27-20-9-5-18(6-10-20)25(15-16-25)31-22-13-7-19(26)8-14-22/h3-14,23,28H,2,15-16H2,1H3,(H,27,29)
InChIKeyURLALAHYJFXSQM-UHFFFAOYSA-N
MW453.60 g/mol
LogP6.39
Rot. Bonds8

About 2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide

2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide (PubChem CID 145232089) has the molecular formula C25H24FNO2S2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide
PubChem CID145232089
Molecular FormulaC25H24FNO2S2
Molecular Weight453.60 g/mol
Exact Mass453.12
IUPAC Name2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide
SMILESCCSc1ccc(C(O)C(=O)Nc2ccc(C3(Sc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C25H24FNO2S2/c1-2-30-21-11-3-17(4-12-21)23(28)24(29)27-20-9-5-18(6-10-20)25(15-16-25)31-22-13-7-19(26)8-14-22/h3-14,23,28H,2,15-16H2,1H3,(H,27,29)
InChIKeyURLALAHYJFXSQM-UHFFFAOYSA-N
XLogP6.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide (CID 145232089) is 2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide is CCSc1ccc(C(O)C(=O)Nc2ccc(C3(Sc4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide?
The InChIKey is URLALAHYJFXSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO2S2/c1-2-30-21-11-3-17(4-12-21)23(28)24(29)27-20-9-5-18(6-10-20)25(15-16-25)31-22-13-7-19(26)8-14-22/h3-14,23,28H,2,15-16H2,1H3,(H,27,29).
What are the key properties of 2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide?
2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide has a molecular weight of 453.60 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]-2-hydroxyacetamide is sourced from PubChem (CID 145232089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).