(2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate

C16H11NO6S — CID 3451338

IUPAC(2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESNC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C16H11NO6S/c17-14(18)8-23-16(20)9-5-6-11-13(7-9)24(21,22)12-4-2-1-3-10(12)15(11)19/h1-7H,8H2,(H2,17,18)
InChIKeyPNZYNUBMDBJDEP-UHFFFAOYSA-N
MW345.33 g/mol
LogP0.71
Rot. Bonds3

About (2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate

(2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 3451338) has the molecular formula C16H11NO6S and a molecular weight of 345.33 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID3451338
Molecular FormulaC16H11NO6S
Molecular Weight345.33 g/mol
Exact Mass345.03
IUPAC Name(2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESNC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C16H11NO6S/c17-14(18)8-23-16(20)9-5-6-11-13(7-9)24(21,22)12-4-2-1-3-10(12)15(11)19/h1-7H,8H2,(H2,17,18)
InChIKeyPNZYNUBMDBJDEP-UHFFFAOYSA-N
XLogP0.71
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate (CID 3451338) is (2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate is NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of (2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is PNZYNUBMDBJDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO6S/c17-14(18)8-23-16(20)9-5-6-11-13(7-9)24(21,22)12-4-2-1-3-10(12)15(11)19/h1-7H,8H2,(H2,17,18).
What are the key properties of (2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate?
(2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 345.33 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 3451338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).