tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid

C40H36N4O6S4 — CID 161362662

IUPACtert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid
SMILESCOc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)O)cc1.COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H22N2O3S2.C18H14N2O3S2/c1-22(2,3)27-21(25)20-17(28-16-10-8-15(26-4)9-11-16)12-13-19(24-20)29-18-7-5-6-14-23-18;1-23-12-5-7-13(8-6-12)24-14-9-10-16(20-17(14)18(21)22)25-15-4-2-3-11-19-15/h5-14H,1-4H3;2-11H,1H3,(H,21,22)
InChIKeyVPJSXLPXCNYIJK-UHFFFAOYSA-N
MW797.02 g/mol
LogP10.23
Rot. Bonds12

About tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid

tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid (PubChem CID 161362662) has the molecular formula C40H36N4O6S4 and a molecular weight of 797.02 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid
PubChem CID161362662
Molecular FormulaC40H36N4O6S4
Molecular Weight797.02 g/mol
Exact Mass796.15
IUPAC Nametert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid
SMILESCOc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)O)cc1.COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H22N2O3S2.C18H14N2O3S2/c1-22(2,3)27-21(25)20-17(28-16-10-8-15(26-4)9-11-16)12-13-19(24-20)29-18-7-5-6-14-23-18;1-23-12-5-7-13(8-6-12)24-14-9-10-16(20-17(14)18(21)22)25-15-4-2-3-11-19-15/h5-14H,1-4H3;2-11H,1H3,(H,21,22)
InChIKeyVPJSXLPXCNYIJK-UHFFFAOYSA-N
XLogP10.23
TPSA133.62 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.02
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid?
The IUPAC name of tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid (CID 161362662) is tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid?
The canonical SMILES for tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid is COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)O)cc1.COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid?
The InChIKey is VPJSXLPXCNYIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S2.C18H14N2O3S2/c1-22(2,3)27-21(25)20-17(28-16-10-8-15(26-4)9-11-16)12-13-19(24-20)29-18-7-5-6-14-23-18;1-23-12-5-7-13(8-6-12)24-14-9-10-16(20-17(14)18(21)22)25-15-4-2-3-11-19-15/h5-14H,1-4H3;2-11H,1H3,(H,21,22).
What are the key properties of tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid?
tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid has a molecular weight of 797.02 g/mol, XLogP of 10.23, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate;3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 161362662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).