3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid

C22H13F2NO2S — CID 140927284

IUPAC3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid
SMILESN#Cc1ccc(-c2cccc3sc(CC(F)(F)C(=O)O)cc23)c2ccccc12
InChIInChI=1S/C22H13F2NO2S/c23-22(24,21(26)27)11-14-10-19-17(6-3-7-20(19)28-14)18-9-8-13(12-25)15-4-1-2-5-16(15)18/h1-10H,11H2,(H,26,27)
InChIKeyMBPRGQJWDVJNJQ-UHFFFAOYSA-N
MW393.41 g/mol
LogP5.86
Rot. Bonds4

About 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid

3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid (PubChem CID 140927284) has the molecular formula C22H13F2NO2S and a molecular weight of 393.41 g/mol. Its IUPAC name is 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid
PubChem CID140927284
Molecular FormulaC22H13F2NO2S
Molecular Weight393.41 g/mol
Exact Mass393.06
IUPAC Name3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid
SMILESN#Cc1ccc(-c2cccc3sc(CC(F)(F)C(=O)O)cc23)c2ccccc12
InChIInChI=1S/C22H13F2NO2S/c23-22(24,21(26)27)11-14-10-19-17(6-3-7-20(19)28-14)18-9-8-13(12-25)15-4-1-2-5-16(15)18/h1-10H,11H2,(H,26,27)
InChIKeyMBPRGQJWDVJNJQ-UHFFFAOYSA-N
XLogP5.86
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid (CID 140927284) is 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid is N#Cc1ccc(-c2cccc3sc(CC(F)(F)C(=O)O)cc23)c2ccccc12.
What is the InChIKey of 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid?
The InChIKey is MBPRGQJWDVJNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2NO2S/c23-22(24,21(26)27)11-14-10-19-17(6-3-7-20(19)28-14)18-9-8-13(12-25)15-4-1-2-5-16(15)18/h1-10H,11H2,(H,26,27).
What are the key properties of 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid?
3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid has a molecular weight of 393.41 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid is sourced from PubChem (CID 140927284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).