sodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate

C22H13N2NaO4S — CID 23685762

IUPACsodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate
SMILESN#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C22H14N2O4S.Na/c23-11-18-17(16-7-8-27-13-16)10-19(20-2-1-9-29-20)24-21(18)28-12-14-3-5-15(6-4-14)22(25)26;/h1-10,13H,12H2,(H,25,26);/q;+1/p-1
InChIKeyPGRIFGJDIZLCOF-UHFFFAOYSA-M
MW424.41 g/mol
LogP0.89
Rot. Bonds6

About sodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate

sodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate (PubChem CID 23685762) has the molecular formula C22H13N2NaO4S and a molecular weight of 424.41 g/mol. Its IUPAC name is sodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate.

Molecular Properties

Compound Namesodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate
PubChem CID23685762
Molecular FormulaC22H13N2NaO4S
Molecular Weight424.41 g/mol
Exact Mass424.05
IUPAC Namesodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate
SMILESN#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C22H14N2O4S.Na/c23-11-18-17(16-7-8-27-13-16)10-19(20-2-1-9-29-20)24-21(18)28-12-14-3-5-15(6-4-14)22(25)26;/h1-10,13H,12H2,(H,25,26);/q;+1/p-1
InChIKeyPGRIFGJDIZLCOF-UHFFFAOYSA-M
XLogP0.89
TPSA99.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate?
The IUPAC name of sodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate (CID 23685762) is sodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate.
What is the SMILES notation for sodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate?
The canonical SMILES for sodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate is N#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate?
The InChIKey is PGRIFGJDIZLCOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H14N2O4S.Na/c23-11-18-17(16-7-8-27-13-16)10-19(20-2-1-9-29-20)24-21(18)28-12-14-3-5-15(6-4-14)22(25)26;/h1-10,13H,12H2,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate?
sodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate has a molecular weight of 424.41 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate is sourced from PubChem (CID 23685762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).