4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid

C23H20N2O4S — CID 71159224

IUPAC4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
SMILESCCc1ccc(-c2cc(-c3cccs3)nc(OCc3ccc(C(=O)O)cc3)c2N)o1
InChIInChI=1S/C23H20N2O4S/c1-2-16-9-10-19(29-16)17-12-18(20-4-3-11-30-20)25-22(21(17)24)28-13-14-5-7-15(8-6-14)23(26)27/h3-12H,2,13,24H2,1H3,(H,26,27)
InChIKeyQQZOECSPFRORIQ-UHFFFAOYSA-N
MW420.49 g/mol
LogP5.49
Rot. Bonds7

About 4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid

4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 71159224) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID71159224
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
SMILESCCc1ccc(-c2cc(-c3cccs3)nc(OCc3ccc(C(=O)O)cc3)c2N)o1
InChIInChI=1S/C23H20N2O4S/c1-2-16-9-10-19(29-16)17-12-18(20-4-3-11-30-20)25-22(21(17)24)28-13-14-5-7-15(8-6-14)23(26)27/h3-12H,2,13,24H2,1H3,(H,26,27)
InChIKeyQQZOECSPFRORIQ-UHFFFAOYSA-N
XLogP5.49
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (CID 71159224) is 4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is CCc1ccc(-c2cc(-c3cccs3)nc(OCc3ccc(C(=O)O)cc3)c2N)o1.
What is the InChIKey of 4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is QQZOECSPFRORIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-2-16-9-10-19(29-16)17-12-18(20-4-3-11-30-20)25-22(21(17)24)28-13-14-5-7-15(8-6-14)23(26)27/h3-12H,2,13,24H2,1H3,(H,26,27).
What are the key properties of 4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 420.49 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-4-(5-ethylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 71159224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).