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

C24H20NO3S2+ — CID 123523571

IUPAC4-[5-(4-methoxyphenyl)-3-(pyridin-1-ium-2-ylsulfanylmethyl)thiophen-2-yl]benzoic acid
SMILESCOc1ccc(-c2cc(CSc3cccc[nH+]3)c(-c3ccc(C(=O)O)cc3)s2)cc1
InChIInChI=1S/C24H19NO3S2/c1-28-20-11-9-16(10-12-20)21-14-19(15-29-22-4-2-3-13-25-22)23(30-21)17-5-7-18(8-6-17)24(26)27/h2-14H,15H2,1H3,(H,26,27)/p+1
InChIKeyNQTZURVOWKQQJF-UHFFFAOYSA-O
MW434.56 g/mol
LogP5.90
Rot. Bonds7

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

4-[5-(4-methoxyphenyl)-3-(pyridin-1-ium-2-ylsulfanylmethyl)thiophen-2-yl]benzoic acid (PubChem CID 123523571) has the molecular formula C24H20NO3S2+ and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)-3-(pyridin-1-ium-2-ylsulfanylmethyl)thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)-3-(pyridin-1-ium-2-ylsulfanylmethyl)thiophen-2-yl]benzoic acid
PubChem CID123523571
Molecular FormulaC24H20NO3S2+
Molecular Weight434.56 g/mol
Exact Mass434.09
IUPAC Name4-[5-(4-methoxyphenyl)-3-(pyridin-1-ium-2-ylsulfanylmethyl)thiophen-2-yl]benzoic acid
SMILESCOc1ccc(-c2cc(CSc3cccc[nH+]3)c(-c3ccc(C(=O)O)cc3)s2)cc1
InChIInChI=1S/C24H19NO3S2/c1-28-20-11-9-16(10-12-20)21-14-19(15-29-22-4-2-3-13-25-22)23(30-21)17-5-7-18(8-6-17)24(26)27/h2-14H,15H2,1H3,(H,26,27)/p+1
InChIKeyNQTZURVOWKQQJF-UHFFFAOYSA-O
XLogP5.90
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxyphenyl)-3-(pyridin-1-ium-2-ylsulfanylmethyl)thiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-(4-methoxyphenyl)-3-(pyridin-1-ium-2-ylsulfanylmethyl)thiophen-2-yl]benzoic acid (CID 123523571) is 4-[5-(4-methoxyphenyl)-3-(pyridin-1-ium-2-ylsulfanylmethyl)thiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)-3-(pyridin-1-ium-2-ylsulfanylmethyl)thiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-methoxyphenyl)-3-(pyridin-1-ium-2-ylsulfanylmethyl)thiophen-2-yl]benzoic acid is COc1ccc(-c2cc(CSc3cccc[nH+]3)c(-c3ccc(C(=O)O)cc3)s2)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)-3-(pyridin-1-ium-2-ylsulfanylmethyl)thiophen-2-yl]benzoic acid?
The InChIKey is NQTZURVOWKQQJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19NO3S2/c1-28-20-11-9-16(10-12-20)21-14-19(15-29-22-4-2-3-13-25-22)23(30-21)17-5-7-18(8-6-17)24(26)27/h2-14H,15H2,1H3,(H,26,27)/p+1.
What are the key properties of 4-[5-(4-methoxyphenyl)-3-(pyridin-1-ium-2-ylsulfanylmethyl)thiophen-2-yl]benzoic acid?
4-[5-(4-methoxyphenyl)-3-(pyridin-1-ium-2-ylsulfanylmethyl)thiophen-2-yl]benzoic acid has a molecular weight of 434.56 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)-3-(pyridin-1-ium-2-ylsulfanylmethyl)thiophen-2-yl]benzoic acid is sourced from PubChem (CID 123523571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).