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

C24H20N2O4S — CID 71159220

IUPAC4-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
SMILESCOc1ccc(-c2cc(-c3cccs3)nc(OCc3ccc(C(=O)O)cc3)c2N)cc1
InChIInChI=1S/C24H20N2O4S/c1-29-18-10-8-16(9-11-18)19-13-20(21-3-2-12-31-21)26-23(22(19)25)30-14-15-4-6-17(7-5-15)24(27)28/h2-13H,14,25H2,1H3,(H,27,28)
InChIKeyBHSHCHCEMDCWES-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.35
Rot. Bonds7

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

4-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 71159220) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID71159220
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name4-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
SMILESCOc1ccc(-c2cc(-c3cccs3)nc(OCc3ccc(C(=O)O)cc3)c2N)cc1
InChIInChI=1S/C24H20N2O4S/c1-29-18-10-8-16(9-11-18)19-13-20(21-3-2-12-31-21)26-23(22(19)25)30-14-15-4-6-17(7-5-15)24(27)28/h2-13H,14,25H2,1H3,(H,27,28)
InChIKeyBHSHCHCEMDCWES-UHFFFAOYSA-N
XLogP5.35
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.35
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-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (CID 71159220) is 4-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is COc1ccc(-c2cc(-c3cccs3)nc(OCc3ccc(C(=O)O)cc3)c2N)cc1.
What is the InChIKey of 4-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is BHSHCHCEMDCWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-29-18-10-8-16(9-11-18)19-13-20(21-3-2-12-31-21)26-23(22(19)25)30-14-15-4-6-17(7-5-15)24(27)28/h2-13H,14,25H2,1H3,(H,27,28).
What are the key properties of 4-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
4-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 432.50 g/mol, XLogP of 5.35, 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-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 71159220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).