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

C22H22N2O3S2 — CID 90248859

IUPACtert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate
SMILESCOc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H22N2O3S2/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/h5-14H,1-4H3
InChIKeyVKDNJWWVTSNRAA-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.74
Rot. Bonds6

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

tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate (PubChem CID 90248859) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate
PubChem CID90248859
Molecular FormulaC22H22N2O3S2
Molecular Weight426.56 g/mol
Exact Mass426.11
IUPAC Nametert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate
SMILESCOc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H22N2O3S2/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/h5-14H,1-4H3
InChIKeyVKDNJWWVTSNRAA-UHFFFAOYSA-N
XLogP5.74
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate (CID 90248859) is tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate is 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?
The InChIKey is VKDNJWWVTSNRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S2/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/h5-14H,1-4H3.
What are the key properties of tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate?
tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carboxylate is sourced from PubChem (CID 90248859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).