3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid

C18H14N2O3S2 — CID 90238234

IUPAC3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid
SMILESCOc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)O)cc1
InChIInChI=1S/C18H14N2O3S2/c1-23-12-5-7-13(8-6-12)24-14-9-10-16(20-17(14)18(21)22)25-15-4-2-3-11-19-15/h2-11H,1H3,(H,21,22)
InChIKeyBQWGUNMBAQEPKE-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.49
Rot. Bonds6

About 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid

3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid (PubChem CID 90238234) has the molecular formula C18H14N2O3S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid
PubChem CID90238234
Molecular FormulaC18H14N2O3S2
Molecular Weight370.46 g/mol
Exact Mass370.04
IUPAC Name3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid
SMILESCOc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)O)cc1
InChIInChI=1S/C18H14N2O3S2/c1-23-12-5-7-13(8-6-12)24-14-9-10-16(20-17(14)18(21)22)25-15-4-2-3-11-19-15/h2-11H,1H3,(H,21,22)
InChIKeyBQWGUNMBAQEPKE-UHFFFAOYSA-N
XLogP4.49
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid (CID 90238234) is 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid is COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid?
The InChIKey is BQWGUNMBAQEPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S2/c1-23-12-5-7-13(8-6-12)24-14-9-10-16(20-17(14)18(21)22)25-15-4-2-3-11-19-15/h2-11H,1H3,(H,21,22).
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid?
3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid has a molecular weight of 370.46 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 90238234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).