1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone

C18H15NO2S — CID 167246085

IUPAC1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(NSc2ccccc2)c(-c2ccco2)c1
InChIInChI=1S/C18H15NO2S/c1-13(20)14-9-10-17(16(12-14)18-8-5-11-21-18)19-22-15-6-3-2-4-7-15/h2-12,19H,1H3
InChIKeyPNKGPZSOEGNOID-UHFFFAOYSA-N
MW309.39 g/mol
LogP5.27
Rot. Bonds5

About 1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone

1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone (PubChem CID 167246085) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone
PubChem CID167246085
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(NSc2ccccc2)c(-c2ccco2)c1
InChIInChI=1S/C18H15NO2S/c1-13(20)14-9-10-17(16(12-14)18-8-5-11-21-18)19-22-15-6-3-2-4-7-15/h2-12,19H,1H3
InChIKeyPNKGPZSOEGNOID-UHFFFAOYSA-N
XLogP5.27
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.39
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone?
The IUPAC name of 1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone (CID 167246085) is 1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone.
What is the SMILES notation for 1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone?
The canonical SMILES for 1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone is CC(=O)c1ccc(NSc2ccccc2)c(-c2ccco2)c1.
What is the InChIKey of 1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone?
The InChIKey is PNKGPZSOEGNOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-13(20)14-9-10-17(16(12-14)18-8-5-11-21-18)19-22-15-6-3-2-4-7-15/h2-12,19H,1H3.
What are the key properties of 1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone?
1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone has a molecular weight of 309.39 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)-4-(phenylsulfanylamino)phenyl]ethanone is sourced from PubChem (CID 167246085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).