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

C24H19NO2S — CID 122582182

IUPAC3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2c(-c3ccc(C#N)c4ccccc34)cccc2s1)C(=O)O
InChIInChI=1S/C24H19NO2S/c1-24(2,23(26)27)13-16-12-21-19(8-5-9-22(21)28-16)20-11-10-15(14-25)17-6-3-4-7-18(17)20/h3-12H,13H2,1-2H3,(H,26,27)
InChIKeyQBPYGFBXFNXDNK-UHFFFAOYSA-N
MW385.49 g/mol
LogP6.25
Rot. Bonds4

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

3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 122582182) has the molecular formula C24H19NO2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoic acid
PubChem CID122582182
Molecular FormulaC24H19NO2S
Molecular Weight385.49 g/mol
Exact Mass385.11
IUPAC Name3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2c(-c3ccc(C#N)c4ccccc34)cccc2s1)C(=O)O
InChIInChI=1S/C24H19NO2S/c1-24(2,23(26)27)13-16-12-21-19(8-5-9-22(21)28-16)20-11-10-15(14-25)17-6-3-4-7-18(17)20/h3-12H,13H2,1-2H3,(H,26,27)
InChIKeyQBPYGFBXFNXDNK-UHFFFAOYSA-N
XLogP6.25
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 56.25
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-dimethylpropanoic acid?
The IUPAC name of 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoic acid (CID 122582182) is 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1cc2c(-c3ccc(C#N)c4ccccc34)cccc2s1)C(=O)O.
What is the InChIKey of 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is QBPYGFBXFNXDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2S/c1-24(2,23(26)27)13-16-12-21-19(8-5-9-22(21)28-16)20-11-10-15(14-25)17-6-3-4-7-18(17)20/h3-12H,13H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoic acid?
3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 385.49 g/mol, XLogP of 6.25, 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-dimethylpropanoic acid is sourced from PubChem (CID 122582182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).