N,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide

C16H13NO4S — CID 10805268

IUPACN,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(C)cc1C2=O
InChIInChI=1S/C16H13NO4S/c1-9-3-6-13-12(7-9)15(18)11-5-4-10(16(19)17-2)8-14(11)22(13,20)21/h3-8H,1-2H3,(H,17,19)
InChIKeyCJSQTPOQHMQYBV-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.73
Rot. Bonds1

About N,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide

N,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 10805268) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is N,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID10805268
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC NameN,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(C)cc1C2=O
InChIInChI=1S/C16H13NO4S/c1-9-3-6-13-12(7-9)15(18)11-5-4-10(16(19)17-2)8-14(11)22(13,20)21/h3-8H,1-2H3,(H,17,19)
InChIKeyCJSQTPOQHMQYBV-UHFFFAOYSA-N
XLogP1.73
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide (CID 10805268) is N,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide is CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(C)cc1C2=O.
What is the InChIKey of N,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is CJSQTPOQHMQYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-9-3-6-13-12(7-9)15(18)11-5-4-10(16(19)17-2)8-14(11)22(13,20)21/h3-8H,1-2H3,(H,17,19).
What are the key properties of N,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide?
N,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 315.35 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 10805268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).