5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one

C25H27FN2O3S2 — CID 134514102

IUPAC5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
SMILESCC(NS)c1cc(=O)n(C)cc1-c1cc(CS(=O)C(C)C)ccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O3S2/c1-15(2)33(31)14-17-5-10-20(25(30)18-6-8-19(26)9-7-18)22(11-17)23-13-28(4)24(29)12-21(23)16(3)27-32/h5-13,15-16,27,32H,14H2,1-4H3
InChIKeyVINOWEXJBSGBNF-UHFFFAOYSA-N
MW486.63 g/mol
LogP4.57
Rot. Bonds8

About 5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one

5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one (PubChem CID 134514102) has the molecular formula C25H27FN2O3S2 and a molecular weight of 486.63 g/mol. Its IUPAC name is 5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
PubChem CID134514102
Molecular FormulaC25H27FN2O3S2
Molecular Weight486.63 g/mol
Exact Mass486.14
IUPAC Name5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
SMILESCC(NS)c1cc(=O)n(C)cc1-c1cc(CS(=O)C(C)C)ccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O3S2/c1-15(2)33(31)14-17-5-10-20(25(30)18-6-8-19(26)9-7-18)22(11-17)23-13-28(4)24(29)12-21(23)16(3)27-32/h5-13,15-16,27,32H,14H2,1-4H3
InChIKeyVINOWEXJBSGBNF-UHFFFAOYSA-N
XLogP4.57
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
The IUPAC name of 5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one (CID 134514102) is 5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one.
What is the SMILES notation for 5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
The canonical SMILES for 5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one is CC(NS)c1cc(=O)n(C)cc1-c1cc(CS(=O)C(C)C)ccc1C(=O)c1ccc(F)cc1.
What is the InChIKey of 5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
The InChIKey is VINOWEXJBSGBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3S2/c1-15(2)33(31)14-17-5-10-20(25(30)18-6-8-19(26)9-7-18)22(11-17)23-13-28(4)24(29)12-21(23)16(3)27-32/h5-13,15-16,27,32H,14H2,1-4H3.
What are the key properties of 5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one has a molecular weight of 486.63 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one is sourced from PubChem (CID 134514102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).