3-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide

C22H14ClF2NOS — CID 59193835

IUPAC3-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)c1cccc(-c2ccc(Cl)c3cc(Cc4ccc(F)c(F)c4)sc23)c1
InChIInChI=1S/C22H14ClF2NOS/c23-18-6-5-16(13-2-1-3-14(10-13)22(26)27)21-17(18)11-15(28-21)8-12-4-7-19(24)20(25)9-12/h1-7,9-11H,8H2,(H2,26,27)
InChIKeyYVZKUJLTMFRISU-UHFFFAOYSA-N
MW413.88 g/mol
LogP6.19
Rot. Bonds4

About 3-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide

3-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59193835) has the molecular formula C22H14ClF2NOS and a molecular weight of 413.88 g/mol. Its IUPAC name is 3-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound Name3-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide
PubChem CID59193835
Molecular FormulaC22H14ClF2NOS
Molecular Weight413.88 g/mol
Exact Mass413.05
IUPAC Name3-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide
SMILESNC(=O)c1cccc(-c2ccc(Cl)c3cc(Cc4ccc(F)c(F)c4)sc23)c1
InChIInChI=1S/C22H14ClF2NOS/c23-18-6-5-16(13-2-1-3-14(10-13)22(26)27)21-17(18)11-15(28-21)8-12-4-7-19(24)20(25)9-12/h1-7,9-11H,8H2,(H2,26,27)
InChIKeyYVZKUJLTMFRISU-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-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of 3-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide (CID 59193835) is 3-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for 3-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for 3-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide is NC(=O)c1cccc(-c2ccc(Cl)c3cc(Cc4ccc(F)c(F)c4)sc23)c1.
What is the InChIKey of 3-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is YVZKUJLTMFRISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2NOS/c23-18-6-5-16(13-2-1-3-14(10-13)22(26)27)21-17(18)11-15(28-21)8-12-4-7-19(24)20(25)9-12/h1-7,9-11H,8H2,(H2,26,27).
What are the key properties of 3-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide?
3-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide 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-[4-chloro-2-[(3,4-difluorophenyl)methyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59193835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).