sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate

C22H16NNaO5S2 — CID 23662742

IUPACsodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate
SMILESO=C([O-])c1ccc2c(c1)Sc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2.[Na+]
InChIInChI=1S/C22H17NO5S2.Na/c24-14-11-16(28-20(12-14)23-6-8-27-9-7-23)15-2-1-3-18-21(15)30-17-5-4-13(22(25)26)10-19(17)29-18;/h1-5,10-12H,6-9H2,(H,25,26);/q;+1/p-1
InChIKeySZPUUKGLAQZYDG-UHFFFAOYSA-M
MW461.50 g/mol
LogP0.13
Rot. Bonds3

About sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate

sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate (PubChem CID 23662742) has the molecular formula C22H16NNaO5S2 and a molecular weight of 461.50 g/mol. Its IUPAC name is sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate.

Molecular Properties

Compound Namesodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate
PubChem CID23662742
Molecular FormulaC22H16NNaO5S2
Molecular Weight461.50 g/mol
Exact Mass461.04
IUPAC Namesodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate
SMILESO=C([O-])c1ccc2c(c1)Sc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2.[Na+]
InChIInChI=1S/C22H17NO5S2.Na/c24-14-11-16(28-20(12-14)23-6-8-27-9-7-23)15-2-1-3-18-21(15)30-17-5-4-13(22(25)26)10-19(17)29-18;/h1-5,10-12H,6-9H2,(H,25,26);/q;+1/p-1
InChIKeySZPUUKGLAQZYDG-UHFFFAOYSA-M
XLogP0.13
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate?
The IUPAC name of sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate (CID 23662742) is sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate.
What is the SMILES notation for sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate?
The canonical SMILES for sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate is O=C([O-])c1ccc2c(c1)Sc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2.[Na+].
What is the InChIKey of sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate?
The InChIKey is SZPUUKGLAQZYDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17NO5S2.Na/c24-14-11-16(28-20(12-14)23-6-8-27-9-7-23)15-2-1-3-18-21(15)30-17-5-4-13(22(25)26)10-19(17)29-18;/h1-5,10-12H,6-9H2,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate?
sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate is sourced from PubChem (CID 23662742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).