N-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide

C17H15NO4S — CID 10471770

IUPACN-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide
SMILESCCc1ccc2c(c1)S(=O)(=O)c1cc(NC(C)=O)ccc1C2=O
InChIInChI=1S/C17H15NO4S/c1-3-11-4-6-13-15(8-11)23(21,22)16-9-12(18-10(2)19)5-7-14(16)17(13)20/h4-9H,3H2,1-2H3,(H,18,19)
InChIKeyLLFAQNPOQRERLJ-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.58
Rot. Bonds2

About N-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide

N-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide (PubChem CID 10471770) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide.

Molecular Properties

Compound NameN-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide
PubChem CID10471770
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC NameN-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide
SMILESCCc1ccc2c(c1)S(=O)(=O)c1cc(NC(C)=O)ccc1C2=O
InChIInChI=1S/C17H15NO4S/c1-3-11-4-6-13-15(8-11)23(21,22)16-9-12(18-10(2)19)5-7-14(16)17(13)20/h4-9H,3H2,1-2H3,(H,18,19)
InChIKeyLLFAQNPOQRERLJ-UHFFFAOYSA-N
XLogP2.58
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide?
The IUPAC name of N-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide (CID 10471770) is N-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide.
What is the SMILES notation for N-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide?
The canonical SMILES for N-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide is CCc1ccc2c(c1)S(=O)(=O)c1cc(NC(C)=O)ccc1C2=O.
What is the InChIKey of N-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide?
The InChIKey is LLFAQNPOQRERLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-3-11-4-6-13-15(8-11)23(21,22)16-9-12(18-10(2)19)5-7-14(16)17(13)20/h4-9H,3H2,1-2H3,(H,18,19).
What are the key properties of N-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide?
N-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide has a molecular weight of 329.38 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-9,10,10-trioxothioxanthen-3-yl)acetamide is sourced from PubChem (CID 10471770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).