5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide

C22H13ClF3NOS — CID 59193728

IUPAC5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2ccc(F)c3cc(Cc4cc(F)cc(Cl)c4)sc23)ccc1F
InChIInChI=1S/C22H13ClF3NOS/c23-13-5-11(6-14(24)9-13)7-15-10-17-19(25)4-2-16(21(17)29-15)12-1-3-20(26)18(8-12)22(27)28/h1-6,8-10H,7H2,(H2,27,28)
InChIKeyYSRORBONVNUGNE-UHFFFAOYSA-N
MW431.87 g/mol
LogP6.33
Rot. Bonds4

About 5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide

5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide (PubChem CID 59193728) has the molecular formula C22H13ClF3NOS and a molecular weight of 431.87 g/mol. Its IUPAC name is 5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide
PubChem CID59193728
Molecular FormulaC22H13ClF3NOS
Molecular Weight431.87 g/mol
Exact Mass431.04
IUPAC Name5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2ccc(F)c3cc(Cc4cc(F)cc(Cl)c4)sc23)ccc1F
InChIInChI=1S/C22H13ClF3NOS/c23-13-5-11(6-14(24)9-13)7-15-10-17-19(25)4-2-16(21(17)29-15)12-1-3-20(26)18(8-12)22(27)28/h1-6,8-10H,7H2,(H2,27,28)
InChIKeyYSRORBONVNUGNE-UHFFFAOYSA-N
XLogP6.33
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.87
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide (CID 59193728) is 5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2ccc(F)c3cc(Cc4cc(F)cc(Cl)c4)sc23)ccc1F.
What is the InChIKey of 5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide?
The InChIKey is YSRORBONVNUGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3NOS/c23-13-5-11(6-14(24)9-13)7-15-10-17-19(25)4-2-16(21(17)29-15)12-1-3-20(26)18(8-12)22(27)28/h1-6,8-10H,7H2,(H2,27,28).
What are the key properties of 5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide?
5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide has a molecular weight of 431.87 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-2-fluorobenzamide is sourced from PubChem (CID 59193728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).