N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide

C20H17F2NOS2 — CID 52953165

IUPACN-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide
SMILESC=CCC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIInChI=1S/C20H17F2NOS2/c1-2-3-19(24)23-11-10-16-17-12-14(22)6-9-18(17)26-20(16)25-15-7-4-13(21)5-8-15/h2,4-9,12H,1,3,10-11H2,(H,23,24)
InChIKeyQURSEHRPLOXNGN-UHFFFAOYSA-N
MW389.49 g/mol
LogP5.57
Rot. Bonds7

About N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide

N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide (PubChem CID 52953165) has the molecular formula C20H17F2NOS2 and a molecular weight of 389.49 g/mol. Its IUPAC name is N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide.

Molecular Properties

Compound NameN-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide
PubChem CID52953165
Molecular FormulaC20H17F2NOS2
Molecular Weight389.49 g/mol
Exact Mass389.07
IUPAC NameN-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide
SMILESC=CCC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIInChI=1S/C20H17F2NOS2/c1-2-3-19(24)23-11-10-16-17-12-14(22)6-9-18(17)26-20(16)25-15-7-4-13(21)5-8-15/h2,4-9,12H,1,3,10-11H2,(H,23,24)
InChIKeyQURSEHRPLOXNGN-UHFFFAOYSA-N
XLogP5.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide?
The IUPAC name of N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide (CID 52953165) is N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide.
What is the SMILES notation for N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide?
The canonical SMILES for N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide is C=CCC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12.
What is the InChIKey of N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide?
The InChIKey is QURSEHRPLOXNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NOS2/c1-2-3-19(24)23-11-10-16-17-12-14(22)6-9-18(17)26-20(16)25-15-7-4-13(21)5-8-15/h2,4-9,12H,1,3,10-11H2,(H,23,24).
What are the key properties of N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide?
N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide has a molecular weight of 389.49 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide is sourced from PubChem (CID 52953165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).