4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid

C24H19NO4S — CID 15527509

IUPAC4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid
SMILESCOc1cccc(-c2cc(CSc3ccncc3)c(-c3ccc(C(=O)O)cc3)o2)c1
InChIInChI=1S/C24H19NO4S/c1-28-20-4-2-3-18(13-20)22-14-19(15-30-21-9-11-25-12-10-21)23(29-22)16-5-7-17(8-6-16)24(26)27/h2-14H,15H2,1H3,(H,26,27)
InChIKeyZRGNWDPANWQZBN-UHFFFAOYSA-N
MW417.49 g/mol
LogP6.01
Rot. Bonds7

About 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid

4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid (PubChem CID 15527509) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid
PubChem CID15527509
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Name4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid
SMILESCOc1cccc(-c2cc(CSc3ccncc3)c(-c3ccc(C(=O)O)cc3)o2)c1
InChIInChI=1S/C24H19NO4S/c1-28-20-4-2-3-18(13-20)22-14-19(15-30-21-9-11-25-12-10-21)23(29-22)16-5-7-17(8-6-16)24(26)27/h2-14H,15H2,1H3,(H,26,27)
InChIKeyZRGNWDPANWQZBN-UHFFFAOYSA-N
XLogP6.01
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid (CID 15527509) is 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid is COc1cccc(-c2cc(CSc3ccncc3)c(-c3ccc(C(=O)O)cc3)o2)c1.
What is the InChIKey of 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid?
The InChIKey is ZRGNWDPANWQZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S/c1-28-20-4-2-3-18(13-20)22-14-19(15-30-21-9-11-25-12-10-21)23(29-22)16-5-7-17(8-6-16)24(26)27/h2-14H,15H2,1H3,(H,26,27).
What are the key properties of 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid?
4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid has a molecular weight of 417.49 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoic acid is sourced from PubChem (CID 15527509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).