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

C22H14N3NaO3S — CID 169428089

IUPACsodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate
SMILESN#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1NCc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C22H15N3O3S.Na/c23-11-18-17(16-7-8-28-13-16)10-19(20-2-1-9-29-20)25-21(18)24-12-14-3-5-15(6-4-14)22(26)27;/h1-10,13H,12H2,(H,24,25)(H,26,27);/q;+1/p-1
InChIKeyWFUVNJDOMBAQGB-UHFFFAOYSA-M
MW423.43 g/mol
LogP0.92
Rot. Bonds6

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

sodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate (PubChem CID 169428089) has the molecular formula C22H14N3NaO3S and a molecular weight of 423.43 g/mol. Its IUPAC name is sodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate.

Molecular Properties

Compound Namesodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate
PubChem CID169428089
Molecular FormulaC22H14N3NaO3S
Molecular Weight423.43 g/mol
Exact Mass423.07
IUPAC Namesodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate
SMILESN#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1NCc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C22H15N3O3S.Na/c23-11-18-17(16-7-8-28-13-16)10-19(20-2-1-9-29-20)25-21(18)24-12-14-3-5-15(6-4-14)22(26)27;/h1-10,13H,12H2,(H,24,25)(H,26,27);/q;+1/p-1
InChIKeyWFUVNJDOMBAQGB-UHFFFAOYSA-M
XLogP0.92
TPSA101.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate with MolForge

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Related Compounds

(Z)-[amino-[4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]phenyl]methylidene]-hydrazinylazanium
CID 143568688
sodium 4-(furan-3-yl)-6-thiophen-2-yl-2-[[4-(1,2,4-triaza-3-azanidacyclopent-4-en-5-yl)phenyl]methylamino]pyridine-3-carbonitrile
CID 159738019
disodium;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoate;4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-N-(2,3-dihydro-1H-tetrazol-5-yl)benzenecarboximidate
CID 158215459
4-[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-2-methoxybenzoate
CID 59143960
methyl 4-[[[3-cyano-4-(furan-3-yl)-6-[(1Z)-1-sulfanylbuta-1,3-dienyl]-2-pyridinyl]amino]methyl]benzoate
CID 143568690
sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate
CID 169428580
4-(furan-3-yl)-2,6-dithiophen-2-ylpyridine
CID 46224813
4-[[4-(furan-3-yl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
CID 143568629
2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 6984680
4-(furan-3-yl)-2-thiophen-2-yl-5,6-dihydrobenzo[h]quinoline
CID 118719751
methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 1035693
methyl 4-[[3-amino-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]-2-methoxybenzoate
CID 71159216

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate?
The IUPAC name of sodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate (CID 169428089) is sodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate.
What is the SMILES notation for sodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate?
The canonical SMILES for sodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate is N#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1NCc1ccc(C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate?
The InChIKey is WFUVNJDOMBAQGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H15N3O3S.Na/c23-11-18-17(16-7-8-28-13-16)10-19(20-2-1-9-29-20)25-21(18)24-12-14-3-5-15(6-4-14)22(26)27;/h1-10,13H,12H2,(H,24,25)(H,26,27);/q;+1/p-1.
What are the key properties of sodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate?
sodium 4-[[[3-cyano-4-(furan-3-yl)-6-thiophen-2-yl-2-pyridinyl]amino]methyl]benzoate has a molecular weight of 423.43 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 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]amino]methyl]benzoate is sourced from PubChem (CID 169428089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).