3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid

C23H18N2O2S — CID 122582177

IUPAC3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1)C(=O)O
InChIInChI=1S/C23H18N2O2S/c1-23(2,22(26)27)10-16-9-15-12-25-13-20(21(15)28-16)19-8-7-14(11-24)17-5-3-4-6-18(17)19/h3-9,12-13H,10H2,1-2H3,(H,26,27)
InChIKeyZGBRKSHXXVMKSH-UHFFFAOYSA-N
MW386.48 g/mol
LogP5.64
Rot. Bonds4

About 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid

3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 122582177) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid
PubChem CID122582177
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC Name3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1)C(=O)O
InChIInChI=1S/C23H18N2O2S/c1-23(2,22(26)27)10-16-9-15-12-25-13-20(21(15)28-16)19-8-7-14(11-24)17-5-3-4-6-18(17)19/h3-9,12-13H,10H2,1-2H3,(H,26,27)
InChIKeyZGBRKSHXXVMKSH-UHFFFAOYSA-N
XLogP5.64
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid (CID 122582177) is 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1)C(=O)O.
What is the InChIKey of 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is ZGBRKSHXXVMKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S/c1-23(2,22(26)27)10-16-9-15-12-25-13-20(21(15)28-16)19-8-7-14(11-24)17-5-3-4-6-18(17)19/h3-9,12-13H,10H2,1-2H3,(H,26,27).
What are the key properties of 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid?
3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 386.48 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 122582177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).