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

C20H11ClN2O5S — CID 24863492

IUPAC5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid
SMILESN#Cc1c(-c2ccoc2)cc(-c2ccc(Cl)s2)nc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C20H11ClN2O5S/c21-18-4-3-17(29-18)15-7-13(11-5-6-26-9-11)14(8-22)19(23-15)27-10-12-1-2-16(28-12)20(24)25/h1-7,9H,10H2,(H,24,25)
InChIKeyUNMRHUWNJFHQRP-UHFFFAOYSA-N
MW426.84 g/mol
LogP5.47
Rot. Bonds6

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

5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid (PubChem CID 24863492) has the molecular formula C20H11ClN2O5S and a molecular weight of 426.84 g/mol. Its IUPAC name is 5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid
PubChem CID24863492
Molecular FormulaC20H11ClN2O5S
Molecular Weight426.84 g/mol
Exact Mass426.01
IUPAC Name5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid
SMILESN#Cc1c(-c2ccoc2)cc(-c2ccc(Cl)s2)nc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C20H11ClN2O5S/c21-18-4-3-17(29-18)15-7-13(11-5-6-26-9-11)14(8-22)19(23-15)27-10-12-1-2-16(28-12)20(24)25/h1-7,9H,10H2,(H,24,25)
InChIKeyUNMRHUWNJFHQRP-UHFFFAOYSA-N
XLogP5.47
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.84
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid (CID 24863492) is 5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid is N#Cc1c(-c2ccoc2)cc(-c2ccc(Cl)s2)nc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid?
The InChIKey is UNMRHUWNJFHQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN2O5S/c21-18-4-3-17(29-18)15-7-13(11-5-6-26-9-11)14(8-22)19(23-15)27-10-12-1-2-16(28-12)20(24)25/h1-7,9H,10H2,(H,24,25).
What are the key properties of 5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid?
5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid has a molecular weight of 426.84 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(5-chlorothiophen-2-yl)-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 24863492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).