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

C21H19F2NOS2 — CID 11418246

IUPACN-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]cyclobutanecarboxamide
SMILESO=C(NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12)C1CCC1
InChIInChI=1S/C21H19F2NOS2/c22-14-4-7-16(8-5-14)26-21-17(10-11-24-20(25)13-2-1-3-13)18-12-15(23)6-9-19(18)27-21/h4-9,12-13H,1-3,10-11H2,(H,24,25)
InChIKeyHOEKPTBRWZYWIL-UHFFFAOYSA-N
MW403.52 g/mol
LogP5.79
Rot. Bonds6

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

N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]cyclobutanecarboxamide (PubChem CID 11418246) has the molecular formula C21H19F2NOS2 and a molecular weight of 403.52 g/mol. Its IUPAC name is N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]cyclobutanecarboxamide
PubChem CID11418246
Molecular FormulaC21H19F2NOS2
Molecular Weight403.52 g/mol
Exact Mass403.09
IUPAC NameN-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]cyclobutanecarboxamide
SMILESO=C(NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12)C1CCC1
InChIInChI=1S/C21H19F2NOS2/c22-14-4-7-16(8-5-14)26-21-17(10-11-24-20(25)13-2-1-3-13)18-12-15(23)6-9-19(18)27-21/h4-9,12-13H,1-3,10-11H2,(H,24,25)
InChIKeyHOEKPTBRWZYWIL-UHFFFAOYSA-N
XLogP5.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]cyclobutanecarboxamide?
The IUPAC name of N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]cyclobutanecarboxamide (CID 11418246) is N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]cyclobutanecarboxamide is O=C(NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12)C1CCC1.
What is the InChIKey of N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]cyclobutanecarboxamide?
The InChIKey is HOEKPTBRWZYWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NOS2/c22-14-4-7-16(8-5-14)26-21-17(10-11-24-20(25)13-2-1-3-13)18-12-15(23)6-9-19(18)27-21/h4-9,12-13H,1-3,10-11H2,(H,24,25).
What are the key properties of N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]cyclobutanecarboxamide?
N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]cyclobutanecarboxamide has a molecular weight of 403.52 g/mol, XLogP of 5.79, 6 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]cyclobutanecarboxamide is sourced from PubChem (CID 11418246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).