[2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C19H15NO6S — CID 2085752

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NC1CC1
InChIInChI=1S/C19H15NO6S/c21-17(20-12-6-7-12)10-26-19(23)11-5-8-14-16(9-11)27(24,25)15-4-2-1-3-13(15)18(14)22/h1-5,8-9,12H,6-7,10H2,(H,20,21)
InChIKeyQBRPGNXWYBIMAE-UHFFFAOYSA-N
MW385.40 g/mol
LogP1.50
Rot. Bonds4

About [2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 2085752) has the molecular formula C19H15NO6S and a molecular weight of 385.40 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID2085752
Molecular FormulaC19H15NO6S
Molecular Weight385.40 g/mol
Exact Mass385.06
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NC1CC1
InChIInChI=1S/C19H15NO6S/c21-17(20-12-6-7-12)10-26-19(23)11-5-8-14-16(9-11)27(24,25)15-4-2-1-3-13(15)18(14)22/h1-5,8-9,12H,6-7,10H2,(H,20,21)
InChIKeyQBRPGNXWYBIMAE-UHFFFAOYSA-N
XLogP1.50
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 2085752) is [2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is QBRPGNXWYBIMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6S/c21-17(20-12-6-7-12)10-26-19(23)11-5-8-14-16(9-11)27(24,25)15-4-2-1-3-13(15)18(14)22/h1-5,8-9,12H,6-7,10H2,(H,20,21).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 385.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 2085752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).