3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide

C22H14ClF2NOS — CID 59193763

IUPAC3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide
SMILESNC(=O)c1cc(F)cc(-c2cccc3cc(Cc4cc(F)cc(Cl)c4)sc23)c1
InChIInChI=1S/C22H14ClF2NOS/c23-16-4-12(5-17(24)11-16)6-19-10-13-2-1-3-20(21(13)28-19)14-7-15(22(26)27)9-18(25)8-14/h1-5,7-11H,6H2,(H2,26,27)
InChIKeyNEQGKJKQJOYMOL-UHFFFAOYSA-N
MW413.88 g/mol
LogP6.19
Rot. Bonds4

About 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide

3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide (PubChem CID 59193763) has the molecular formula C22H14ClF2NOS and a molecular weight of 413.88 g/mol. Its IUPAC name is 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide
PubChem CID59193763
Molecular FormulaC22H14ClF2NOS
Molecular Weight413.88 g/mol
Exact Mass413.05
IUPAC Name3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide
SMILESNC(=O)c1cc(F)cc(-c2cccc3cc(Cc4cc(F)cc(Cl)c4)sc23)c1
InChIInChI=1S/C22H14ClF2NOS/c23-16-4-12(5-17(24)11-16)6-19-10-13-2-1-3-20(21(13)28-19)14-7-15(22(26)27)9-18(25)8-14/h1-5,7-11H,6H2,(H2,26,27)
InChIKeyNEQGKJKQJOYMOL-UHFFFAOYSA-N
XLogP6.19
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide?
The IUPAC name of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide (CID 59193763) is 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide?
The canonical SMILES for 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide is NC(=O)c1cc(F)cc(-c2cccc3cc(Cc4cc(F)cc(Cl)c4)sc23)c1.
What is the InChIKey of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide?
The InChIKey is NEQGKJKQJOYMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2NOS/c23-16-4-12(5-17(24)11-16)6-19-10-13-2-1-3-20(21(13)28-19)14-7-15(22(26)27)9-18(25)8-14/h1-5,7-11H,6H2,(H2,26,27).
What are the key properties of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide?
3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide has a molecular weight of 413.88 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzothiophen-7-yl]-5-fluorobenzamide is sourced from PubChem (CID 59193763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).