4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid

C24H20NO4S+ — CID 123300338

IUPAC4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid
SMILESCOc1cccc(-c2cc(CSc3cc[nH+]cc3)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)/p+1
InChIKeyZRGNWDPANWQZBN-UHFFFAOYSA-O
MW418.49 g/mol
LogP5.43
Rot. Bonds7

About 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid

4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid (PubChem CID 123300338) has the molecular formula C24H20NO4S+ and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid
PubChem CID123300338
Molecular FormulaC24H20NO4S+
Molecular Weight418.49 g/mol
Exact Mass418.11
IUPAC Name4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid
SMILESCOc1cccc(-c2cc(CSc3cc[nH+]cc3)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)/p+1
InChIKeyZRGNWDPANWQZBN-UHFFFAOYSA-O
XLogP5.43
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid (CID 123300338) is 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid is COc1cccc(-c2cc(CSc3cc[nH+]cc3)c(-c3ccc(C(=O)O)cc3)o2)c1.
What is the InChIKey of 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid?
The InChIKey is ZRGNWDPANWQZBN-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid?
4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid has a molecular weight of 418.49 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxyphenyl)-3-(pyridin-1-ium-4-ylsulfanylmethyl)furan-2-yl]benzoic acid is sourced from PubChem (CID 123300338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).