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

C22H16N2O3S — CID 122582184

IUPAC3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoic acid
SMILESCC(O)(CC(=O)O)c1cc2c(-c3ccc(C#N)c4ccccc34)cncc2s1
InChIInChI=1S/C22H16N2O3S/c1-22(27,9-21(25)26)20-8-17-18(11-24-12-19(17)28-20)16-7-6-13(10-23)14-4-2-3-5-15(14)16/h2-8,11-12,27H,9H2,1H3,(H,25,26)
InChIKeySQFNOFBXGZRWNK-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.67
Rot. Bonds4

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

3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoic acid (PubChem CID 122582184) has the molecular formula C22H16N2O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoic acid
PubChem CID122582184
Molecular FormulaC22H16N2O3S
Molecular Weight388.45 g/mol
Exact Mass388.09
IUPAC Name3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoic acid
SMILESCC(O)(CC(=O)O)c1cc2c(-c3ccc(C#N)c4ccccc34)cncc2s1
InChIInChI=1S/C22H16N2O3S/c1-22(27,9-21(25)26)20-8-17-18(11-24-12-19(17)28-20)16-7-6-13(10-23)14-4-2-3-5-15(14)16/h2-8,11-12,27H,9H2,1H3,(H,25,26)
InChIKeySQFNOFBXGZRWNK-UHFFFAOYSA-N
XLogP4.67
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoic acid?
The IUPAC name of 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoic acid (CID 122582184) is 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoic acid.
What is the SMILES notation for 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoic acid?
The canonical SMILES for 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoic acid is CC(O)(CC(=O)O)c1cc2c(-c3ccc(C#N)c4ccccc34)cncc2s1.
What is the InChIKey of 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoic acid?
The InChIKey is SQFNOFBXGZRWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3S/c1-22(27,9-21(25)26)20-8-17-18(11-24-12-19(17)28-20)16-7-6-13(10-23)14-4-2-3-5-15(14)16/h2-8,11-12,27H,9H2,1H3,(H,25,26).
What are the key properties of 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoic acid?
3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoic acid has a molecular weight of 388.45 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoic acid is sourced from PubChem (CID 122582184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).