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

C20H18ClF2NOS2 — CID 53231367

IUPAC4-chloro-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]butanamide
SMILESO=C(CCCCl)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIInChI=1S/C20H18ClF2NOS2/c21-10-1-2-19(25)24-11-9-16-17-12-14(23)5-8-18(17)27-20(16)26-15-6-3-13(22)4-7-15/h3-8,12H,1-2,9-11H2,(H,24,25)
InChIKeyPJLJVZOATUOTRK-UHFFFAOYSA-N
MW425.95 g/mol
LogP6.01
Rot. Bonds8

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

4-chloro-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]butanamide (PubChem CID 53231367) has the molecular formula C20H18ClF2NOS2 and a molecular weight of 425.95 g/mol. Its IUPAC name is 4-chloro-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]butanamide
PubChem CID53231367
Molecular FormulaC20H18ClF2NOS2
Molecular Weight425.95 g/mol
Exact Mass425.05
IUPAC Name4-chloro-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]butanamide
SMILESO=C(CCCCl)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIInChI=1S/C20H18ClF2NOS2/c21-10-1-2-19(25)24-11-9-16-17-12-14(23)5-8-18(17)27-20(16)26-15-6-3-13(22)4-7-15/h3-8,12H,1-2,9-11H2,(H,24,25)
InChIKeyPJLJVZOATUOTRK-UHFFFAOYSA-N
XLogP6.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.95
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]butanamide 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 4-chloro-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]butanamide?
The IUPAC name of 4-chloro-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]butanamide (CID 53231367) is 4-chloro-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]butanamide.
What is the SMILES notation for 4-chloro-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]butanamide?
The canonical SMILES for 4-chloro-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]butanamide is O=C(CCCCl)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12.
What is the InChIKey of 4-chloro-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]butanamide?
The InChIKey is PJLJVZOATUOTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2NOS2/c21-10-1-2-19(25)24-11-9-16-17-12-14(23)5-8-18(17)27-20(16)26-15-6-3-13(22)4-7-15/h3-8,12H,1-2,9-11H2,(H,24,25).
What are the key properties of 4-chloro-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]butanamide?
4-chloro-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]butanamide has a molecular weight of 425.95 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]butanamide is sourced from PubChem (CID 53231367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).