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

C21H14N2O2S — CID 122582175

IUPAC3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid
SMILESN#Cc1ccc(-c2cncc3sc(CCC(=O)O)cc23)c2ccccc12
InChIInChI=1S/C21H14N2O2S/c22-10-13-5-7-17(16-4-2-1-3-15(13)16)19-11-23-12-20-18(19)9-14(26-20)6-8-21(24)25/h1-5,7,9,11-12H,6,8H2,(H,24,25)
InChIKeyZWIIWKFCRQDOLH-UHFFFAOYSA-N
MW358.42 g/mol
LogP5.01
Rot. Bonds4

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

3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid (PubChem CID 122582175) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid
PubChem CID122582175
Molecular FormulaC21H14N2O2S
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC Name3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid
SMILESN#Cc1ccc(-c2cncc3sc(CCC(=O)O)cc23)c2ccccc12
InChIInChI=1S/C21H14N2O2S/c22-10-13-5-7-17(16-4-2-1-3-15(13)16)19-11-23-12-20-18(19)9-14(26-20)6-8-21(24)25/h1-5,7,9,11-12H,6,8H2,(H,24,25)
InChIKeyZWIIWKFCRQDOLH-UHFFFAOYSA-N
XLogP5.01
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid?
The IUPAC name of 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid (CID 122582175) is 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid is N#Cc1ccc(-c2cncc3sc(CCC(=O)O)cc23)c2ccccc12.
What is the InChIKey of 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid?
The InChIKey is ZWIIWKFCRQDOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2S/c22-10-13-5-7-17(16-4-2-1-3-15(13)16)19-11-23-12-20-18(19)9-14(26-20)6-8-21(24)25/h1-5,7,9,11-12H,6,8H2,(H,24,25).
What are the key properties of 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid?
3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid has a molecular weight of 358.42 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]propanoic acid is sourced from PubChem (CID 122582175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).