4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid

C23H16N2O4S — CID 57490623

IUPAC4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid
SMILESCc1ccc(-c2cc(-c3ccco3)c(C#N)c(OCc3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C23H16N2O4S/c1-14-4-9-21(30-14)19-11-17(20-3-2-10-28-20)18(12-24)22(25-19)29-13-15-5-7-16(8-6-15)23(26)27/h2-11H,13H2,1H3,(H,26,27)
InChIKeyYUSKTAZFDFDVQN-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.53
Rot. Bonds6

About 4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid

4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 57490623) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID57490623
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Name4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid
SMILESCc1ccc(-c2cc(-c3ccco3)c(C#N)c(OCc3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C23H16N2O4S/c1-14-4-9-21(30-14)19-11-17(20-3-2-10-28-20)18(12-24)22(25-19)29-13-15-5-7-16(8-6-15)23(26)27/h2-11H,13H2,1H3,(H,26,27)
InChIKeyYUSKTAZFDFDVQN-UHFFFAOYSA-N
XLogP5.53
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic 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 4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid (CID 57490623) is 4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid is Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(OCc3ccc(C(=O)O)cc3)n2)s1.
What is the InChIKey of 4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is YUSKTAZFDFDVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S/c1-14-4-9-21(30-14)19-11-17(20-3-2-10-28-20)18(12-24)22(25-19)29-13-15-5-7-16(8-6-15)23(26)27/h2-11H,13H2,1H3,(H,26,27).
What are the key properties of 4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid?
4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 416.46 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-4-(furan-2-yl)-6-(5-methylthiophen-2-yl)-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 57490623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).