7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid

C18H15NO4S — CID 10807164

IUPAC7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)c3cc(N4CCOCC4)ccc3sc2c1
InChIInChI=1S/C18H15NO4S/c20-17-13-3-1-11(18(21)22)9-16(13)24-15-4-2-12(10-14(15)17)19-5-7-23-8-6-19/h1-4,9-10H,5-8H2,(H,21,22)
InChIKeySPTLRCSSEQFJJL-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.95
Rot. Bonds2

About 7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid

7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid (PubChem CID 10807164) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid.

Molecular Properties

Compound Name7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid
PubChem CID10807164
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)c3cc(N4CCOCC4)ccc3sc2c1
InChIInChI=1S/C18H15NO4S/c20-17-13-3-1-11(18(21)22)9-16(13)24-15-4-2-12(10-14(15)17)19-5-7-23-8-6-19/h1-4,9-10H,5-8H2,(H,21,22)
InChIKeySPTLRCSSEQFJJL-UHFFFAOYSA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid?
The IUPAC name of 7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid (CID 10807164) is 7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid.
What is the SMILES notation for 7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid?
The canonical SMILES for 7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid is O=C(O)c1ccc2c(=O)c3cc(N4CCOCC4)ccc3sc2c1.
What is the InChIKey of 7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid?
The InChIKey is SPTLRCSSEQFJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c20-17-13-3-1-11(18(21)22)9-16(13)24-15-4-2-12(10-14(15)17)19-5-7-23-8-6-19/h1-4,9-10H,5-8H2,(H,21,22).
What are the key properties of 7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid?
7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-morpholin-4-yl-9-oxothioxanthene-3-carboxylic acid is sourced from PubChem (CID 10807164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).