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

C18H14BrF2NOS2 — CID 11351216

IUPAC2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide
SMILESO=C(CBr)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIInChI=1S/C18H14BrF2NOS2/c19-10-17(23)22-8-7-14-15-9-12(21)3-6-16(15)25-18(14)24-13-4-1-11(20)2-5-13/h1-6,9H,7-8,10H2,(H,22,23)
InChIKeyYYDDDHFJIVHFDU-UHFFFAOYSA-N
MW442.35 g/mol
LogP5.38
Rot. Bonds6

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

2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide (PubChem CID 11351216) has the molecular formula C18H14BrF2NOS2 and a molecular weight of 442.35 g/mol. Its IUPAC name is 2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide
PubChem CID11351216
Molecular FormulaC18H14BrF2NOS2
Molecular Weight442.35 g/mol
Exact Mass440.97
IUPAC Name2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide
SMILESO=C(CBr)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIInChI=1S/C18H14BrF2NOS2/c19-10-17(23)22-8-7-14-15-9-12(21)3-6-16(15)25-18(14)24-13-4-1-11(20)2-5-13/h1-6,9H,7-8,10H2,(H,22,23)
InChIKeyYYDDDHFJIVHFDU-UHFFFAOYSA-N
XLogP5.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide?
The IUPAC name of 2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide (CID 11351216) is 2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide?
The canonical SMILES for 2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide is O=C(CBr)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12.
What is the InChIKey of 2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide?
The InChIKey is YYDDDHFJIVHFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF2NOS2/c19-10-17(23)22-8-7-14-15-9-12(21)3-6-16(15)25-18(14)24-13-4-1-11(20)2-5-13/h1-6,9H,7-8,10H2,(H,22,23).
What are the key properties of 2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide?
2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide has a molecular weight of 442.35 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]acetamide is sourced from PubChem (CID 11351216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).