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

C24H20NO5S+ — CID 123725690

IUPAC4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid
SMILESCOc1cccc(-c2cc(CSc3[nH+]cccc3O)c(-c3ccc(C(=O)O)cc3)o2)c1
InChIInChI=1S/C24H19NO5S/c1-29-19-5-2-4-17(12-19)21-13-18(14-31-23-20(26)6-3-11-25-23)22(30-21)15-7-9-16(10-8-15)24(27)28/h2-13,26H,14H2,1H3,(H,27,28)/p+1
InChIKeyRJEPPKTYRCPEBM-UHFFFAOYSA-O
MW434.49 g/mol
LogP5.13
Rot. Bonds7

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

4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid (PubChem CID 123725690) has the molecular formula C24H20NO5S+ and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid
PubChem CID123725690
Molecular FormulaC24H20NO5S+
Molecular Weight434.49 g/mol
Exact Mass434.11
IUPAC Name4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid
SMILESCOc1cccc(-c2cc(CSc3[nH+]cccc3O)c(-c3ccc(C(=O)O)cc3)o2)c1
InChIInChI=1S/C24H19NO5S/c1-29-19-5-2-4-17(12-19)21-13-18(14-31-23-20(26)6-3-11-25-23)22(30-21)15-7-9-16(10-8-15)24(27)28/h2-13,26H,14H2,1H3,(H,27,28)/p+1
InChIKeyRJEPPKTYRCPEBM-UHFFFAOYSA-O
XLogP5.13
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid?
The IUPAC name of 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid (CID 123725690) is 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid?
The canonical SMILES for 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid is COc1cccc(-c2cc(CSc3[nH+]cccc3O)c(-c3ccc(C(=O)O)cc3)o2)c1.
What is the InChIKey of 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid?
The InChIKey is RJEPPKTYRCPEBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19NO5S/c1-29-19-5-2-4-17(12-19)21-13-18(14-31-23-20(26)6-3-11-25-23)22(30-21)15-7-9-16(10-8-15)24(27)28/h2-13,26H,14H2,1H3,(H,27,28)/p+1.
What are the key properties of 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid?
4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid has a molecular weight of 434.49 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-hydroxypyridin-1-ium-2-yl)sulfanylmethyl]-5-(3-methoxyphenyl)furan-2-yl]benzoic acid is sourced from PubChem (CID 123725690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).